# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email g.hogarth@ucl.ac.uk _publ_contact_author_name 'Graeme Hogarth' loop_ _publ_author_name 'Shishir Ghosh' 'Graeme Hogarth' 'Katherine B.Holt' 'Shariff E. Kabir' 'Ahibur Rahaman' 'David G. Unwin' data_str0701 _database_code_depnum_ccdc_archive 'CCDC 827274' #TrackingRef 'STR0701.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C11 H8 Fe3 O7 S4' _chemical_formula_weight 547.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1bar loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.4228(14) _cell_length_b 8.2906(18) _cell_length_c 18.331(4) _cell_angle_alpha 77.541(3) _cell_angle_beta 83.384(3) _cell_angle_gamma 68.854(3) _cell_volume 888.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.049 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 2.918 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6855 _exptl_absorpt_correction_T_max 0.9176 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7497 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_av_sigmaI/netI 0.0481 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.14 _diffrn_reflns_theta_max 28.28 _reflns_number_total 3970 _reflns_number_gt 3453 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3970 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0480 _refine_ls_R_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.1411 _refine_ls_wR_factor_gt 0.1248 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.49104(9) 0.18472(7) 0.12332(3) 0.01900(16) Uani 1 1 d . . . Fe2 Fe 0.45340(8) 0.05416(6) 0.26069(3) 0.01601(16) Uani 1 1 d . . . Fe3 Fe 0.52323(8) -0.20844(6) 0.37009(3) 0.01768(16) Uani 1 1 d . . . S1 S 0.77282(15) 0.07540(12) 0.20364(5) 0.0191(2) Uani 1 1 d . . . S2 S 0.47024(15) -0.08479(11) 0.16718(5) 0.0188(2) Uani 1 1 d . . . S3 S 0.52767(15) 0.05756(12) 0.37525(5) 0.0196(2) Uani 1 1 d . . . S4 S 0.19084(15) -0.04207(12) 0.32264(5) 0.0202(2) Uani 1 1 d . . . O1 O 0.7607(6) 0.0944(5) -0.01223(18) 0.0445(9) Uani 1 1 d . . . O2 O 0.5150(6) 0.5388(4) 0.1039(2) 0.0459(9) Uani 1 1 d . . . O3 O 0.0485(5) 0.3139(5) 0.0581(2) 0.0441(9) Uani 1 1 d . . . O4 O 0.1328(5) 0.4110(4) 0.24480(18) 0.0341(7) Uani 1 1 d . . . O5 O 1.0014(5) -0.3758(4) 0.3984(2) 0.0407(8) Uani 1 1 d . . . O6 O 0.5304(6) -0.4978(4) 0.30040(19) 0.0393(8) Uani 1 1 d . . . O7 O 0.3501(6) -0.3226(4) 0.51996(17) 0.0389(8) Uani 1 1 d . . . C1 C 0.6539(7) 0.1340(5) 0.0398(2) 0.0274(9) Uani 1 1 d . . . C2 C 0.5048(7) 0.4029(5) 0.1128(2) 0.0269(8) Uani 1 1 d . . . C3 C 0.2184(7) 0.2630(5) 0.0841(2) 0.0287(9) Uani 1 1 d . . . C4 C 0.2685(7) 0.2742(5) 0.2432(2) 0.0234(8) Uani 1 1 d . . . C5 C 0.8171(7) -0.3069(5) 0.3850(2) 0.0254(8) Uani 1 1 d . . . C6 C 0.5271(7) -0.3852(5) 0.3266(2) 0.0232(8) Uani 1 1 d . . . C7 C 0.4207(7) -0.2793(5) 0.4623(2) 0.0265(8) Uani 1 1 d . . . C8 C 0.9194(6) -0.1438(5) 0.1826(2) 0.0222(8) Uani 1 1 d . . . H8A H 1.0340 -0.1372 0.1422 0.027 Uiso 1 1 calc R . . H8B H 0.9973 -0.2224 0.2275 0.027 Uiso 1 1 calc R . . C9 C 0.7642(6) -0.2232(5) 0.1587(2) 0.0232(8) Uani 1 1 d . . . H9A H 0.7873 -0.3410 0.1900 0.028 Uiso 1 1 calc R . . H9B H 0.8022 -0.2382 0.1061 0.028 Uiso 1 1 calc R . . C10 C 0.2491(6) 0.1588(5) 0.4170(2) 0.0257(8) Uani 1 1 d . . . H10A H 0.2540 0.1223 0.4721 0.031 Uiso 1 1 calc R . . H10B H 0.2075 0.2885 0.4049 0.031 Uiso 1 1 calc R . . C11 C 0.0713(6) 0.1072(5) 0.3892(2) 0.0265(8) Uani 1 1 d . . . H11A H -0.0456 0.2146 0.3648 0.032 Uiso 1 1 calc R . . H11B H -0.0002 0.0490 0.4323 0.032 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0196(3) 0.0183(3) 0.0180(3) 0.0016(2) -0.0059(2) -0.0066(2) Fe2 0.0148(3) 0.0148(3) 0.0170(3) -0.00056(19) -0.00403(19) -0.0039(2) Fe3 0.0176(3) 0.0148(3) 0.0188(3) 0.0002(2) -0.0046(2) -0.0041(2) S1 0.0160(4) 0.0198(4) 0.0215(4) -0.0003(3) -0.0052(3) -0.0067(3) S2 0.0176(4) 0.0181(4) 0.0210(4) -0.0023(3) -0.0040(3) -0.0064(3) S3 0.0214(5) 0.0180(4) 0.0196(5) -0.0033(3) -0.0050(3) -0.0058(3) S4 0.0161(4) 0.0234(5) 0.0209(5) -0.0015(4) -0.0037(3) -0.0071(4) O1 0.041(2) 0.058(2) 0.0244(17) -0.0049(15) -0.0017(14) -0.0079(17) O2 0.057(2) 0.0263(17) 0.057(2) 0.0012(15) -0.0111(18) -0.0209(16) O3 0.0269(17) 0.046(2) 0.052(2) 0.0073(16) -0.0249(15) -0.0067(15) O4 0.0322(17) 0.0225(15) 0.0338(17) 0.0001(12) -0.0049(13) 0.0049(13) O5 0.0249(17) 0.0305(17) 0.061(2) 0.0013(15) -0.0086(15) -0.0061(13) O6 0.057(2) 0.0285(16) 0.0367(18) -0.0090(13) -0.0053(15) -0.0180(16) O7 0.053(2) 0.0259(16) 0.0260(16) 0.0004(12) 0.0087(14) -0.0060(15) C1 0.026(2) 0.029(2) 0.023(2) 0.0057(16) -0.0091(16) -0.0077(17) C2 0.028(2) 0.0226(19) 0.028(2) 0.0009(16) -0.0099(16) -0.0061(16) C3 0.032(2) 0.0220(19) 0.028(2) 0.0007(16) -0.0016(17) -0.0066(17) C4 0.025(2) 0.0221(18) 0.0186(18) 0.0004(14) -0.0063(14) -0.0039(16) C5 0.029(2) 0.0194(18) 0.026(2) -0.0015(15) -0.0022(16) -0.0088(16) C6 0.0232(19) 0.0183(18) 0.0241(19) 0.0006(15) -0.0036(15) -0.0042(15) C7 0.033(2) 0.0164(17) 0.026(2) -0.0039(15) -0.0040(16) -0.0029(16) C8 0.0166(18) 0.0224(18) 0.0233(19) -0.0038(15) 0.0005(14) -0.0022(14) C9 0.0186(18) 0.0204(18) 0.0261(19) -0.0050(15) -0.0023(14) -0.0008(14) C10 0.022(2) 0.0244(19) 0.028(2) -0.0093(16) -0.0036(15) -0.0013(15) C11 0.0165(18) 0.028(2) 0.026(2) -0.0045(16) -0.0026(14) 0.0028(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.790(4) . ? Fe1 C3 1.809(4) . ? Fe1 C2 1.810(4) . ? Fe1 S2 2.2521(11) . ? Fe1 S1 2.2627(11) . ? Fe1 Fe2 2.5385(8) . ? Fe2 C4 1.765(4) . ? Fe2 S3 2.2146(11) . ? Fe2 S4 2.2155(11) . ? Fe2 S2 2.2353(11) . ? Fe2 S1 2.2406(11) . ? Fe2 Fe3 2.5655(8) . ? Fe3 C5 1.793(4) . ? Fe3 C7 1.797(4) . ? Fe3 C6 1.805(4) . ? Fe3 S4 2.2367(11) . ? Fe3 S3 2.2381(11) . ? S1 C8 1.823(4) . ? S2 C9 1.831(4) . ? S3 C10 1.836(4) . ? S4 C11 1.833(4) . ? O1 C1 1.145(5) . ? O2 C2 1.129(5) . ? O3 C3 1.139(5) . ? O4 C4 1.158(5) . ? O5 C5 1.143(5) . ? O6 C6 1.131(5) . ? O7 C7 1.138(5) . ? C8 C9 1.522(5) . ? C10 C11 1.527(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C3 97.48(19) . . ? C1 Fe1 C2 95.69(19) . . ? C3 Fe1 C2 94.20(18) . . ? C1 Fe1 S2 96.68(14) . . ? C3 Fe1 S2 91.48(13) . . ? C2 Fe1 S2 165.59(14) . . ? C1 Fe1 S1 98.11(13) . . ? C3 Fe1 S1 163.24(14) . . ? C2 Fe1 S1 90.35(13) . . ? S2 Fe1 S1 80.63(4) . . ? C1 Fe1 Fe2 141.34(13) . . ? C3 Fe1 Fe2 108.13(14) . . ? C2 Fe1 Fe2 110.37(14) . . ? S2 Fe1 Fe2 55.24(3) . . ? S1 Fe1 Fe2 55.28(3) . . ? C4 Fe2 S3 95.38(13) . . ? C4 Fe2 S4 92.57(14) . . ? S3 Fe2 S4 81.76(4) . . ? C4 Fe2 S2 112.05(13) . . ? S3 Fe2 S2 152.18(4) . . ? S4 Fe2 S2 92.09(4) . . ? C4 Fe2 S1 102.59(14) . . ? S3 Fe2 S1 97.52(4) . . ? S4 Fe2 S1 164.81(4) . . ? S2 Fe2 S1 81.48(4) . . ? C4 Fe2 Fe1 70.99(13) . . ? S3 Fe2 Fe1 144.18(4) . . ? S4 Fe2 Fe1 130.32(3) . . ? S2 Fe2 Fe1 55.86(3) . . ? S1 Fe2 Fe1 56.10(3) . . ? C4 Fe2 Fe3 136.25(13) . . ? S3 Fe2 Fe3 55.25(3) . . ? S4 Fe2 Fe3 55.20(3) . . ? S2 Fe2 Fe3 99.13(4) . . ? S1 Fe2 Fe3 112.03(3) . . ? Fe1 Fe2 Fe3 151.74(3) . . ? C5 Fe3 C7 98.79(19) . . ? C5 Fe3 C6 91.75(18) . . ? C7 Fe3 C6 99.36(18) . . ? C5 Fe3 S4 163.63(13) . . ? C7 Fe3 S4 96.95(14) . . ? C6 Fe3 S4 90.11(13) . . ? C5 Fe3 S3 91.32(13) . . ? C7 Fe3 S3 102.86(13) . . ? C6 Fe3 S3 156.81(13) . . ? S4 Fe3 S3 80.78(4) . . ? C5 Fe3 Fe2 109.39(13) . . ? C7 Fe3 Fe2 143.02(13) . . ? C6 Fe3 Fe2 103.11(12) . . ? S4 Fe3 Fe2 54.43(3) . . ? S3 Fe3 Fe2 54.39(3) . . ? C8 S1 Fe2 103.01(12) . . ? C8 S1 Fe1 102.13(13) . . ? Fe2 S1 Fe1 68.62(3) . . ? C9 S2 Fe2 104.89(13) . . ? C9 S2 Fe1 100.80(13) . . ? Fe2 S2 Fe1 68.90(3) . . ? C10 S3 Fe2 102.78(13) . . ? C10 S3 Fe3 101.56(14) . . ? Fe2 S3 Fe3 70.36(3) . . ? C11 S4 Fe2 103.06(14) . . ? C11 S4 Fe3 102.08(13) . . ? Fe2 S4 Fe3 70.37(4) . . ? O1 C1 Fe1 177.2(4) . . ? O2 C2 Fe1 177.8(4) . . ? O3 C3 Fe1 178.5(4) . . ? O4 C4 Fe2 167.6(4) . . ? O5 C5 Fe3 175.9(4) . . ? O6 C6 Fe3 178.9(4) . . ? O7 C7 Fe3 178.2(4) . . ? C9 C8 S1 112.9(3) . . ? C8 C9 S2 111.9(3) . . ? C11 C10 S3 112.3(3) . . ? C10 C11 S4 111.6(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Fe1 Fe2 C4 174.4(3) . . . . ? C3 Fe1 Fe2 C4 -56.7(2) . . . . ? C2 Fe1 Fe2 C4 45.1(2) . . . . ? S2 Fe1 Fe2 C4 -135.51(14) . . . . ? S1 Fe1 Fe2 C4 120.62(14) . . . . ? C1 Fe1 Fe2 S3 102.3(2) . . . . ? C3 Fe1 Fe2 S3 -128.76(15) . . . . ? C2 Fe1 Fe2 S3 -27.00(15) . . . . ? S2 Fe1 Fe2 S3 152.44(7) . . . . ? S1 Fe1 Fe2 S3 48.56(6) . . . . ? C1 Fe1 Fe2 S4 -108.9(2) . . . . ? C3 Fe1 Fe2 S4 19.99(15) . . . . ? C2 Fe1 Fe2 S4 121.75(14) . . . . ? S2 Fe1 Fe2 S4 -58.82(5) . . . . ? S1 Fe1 Fe2 S4 -162.69(5) . . . . ? C1 Fe1 Fe2 S2 -50.1(2) . . . . ? C3 Fe1 Fe2 S2 78.81(14) . . . . ? C2 Fe1 Fe2 S2 -179.44(14) . . . . ? S1 Fe1 Fe2 S2 -103.87(4) . . . . ? C1 Fe1 Fe2 S1 53.7(2) . . . . ? C3 Fe1 Fe2 S1 -177.32(14) . . . . ? C2 Fe1 Fe2 S1 -75.56(14) . . . . ? S2 Fe1 Fe2 S1 103.87(4) . . . . ? C1 Fe1 Fe2 Fe3 -19.1(2) . . . . ? C3 Fe1 Fe2 Fe3 109.88(15) . . . . ? C2 Fe1 Fe2 Fe3 -148.37(15) . . . . ? S2 Fe1 Fe2 Fe3 31.07(6) . . . . ? S1 Fe1 Fe2 Fe3 -72.80(6) . . . . ? C4 Fe2 Fe3 C5 -133.1(2) . . . . ? S3 Fe2 Fe3 C5 -77.17(14) . . . . ? S4 Fe2 Fe3 C5 177.18(15) . . . . ? S2 Fe2 Fe3 C5 91.01(14) . . . . ? S1 Fe2 Fe3 C5 6.57(15) . . . . ? Fe1 Fe2 Fe3 C5 65.37(15) . . . . ? C4 Fe2 Fe3 C7 4.3(3) . . . . ? S3 Fe2 Fe3 C7 60.3(2) . . . . ? S4 Fe2 Fe3 C7 -45.4(2) . . . . ? S2 Fe2 Fe3 C7 -131.5(2) . . . . ? S1 Fe2 Fe3 C7 144.0(2) . . . . ? Fe1 Fe2 Fe3 C7 -157.2(2) . . . . ? C4 Fe2 Fe3 C6 130.2(2) . . . . ? S3 Fe2 Fe3 C6 -173.79(13) . . . . ? S4 Fe2 Fe3 C6 80.56(13) . . . . ? S2 Fe2 Fe3 C6 -5.61(13) . . . . ? S1 Fe2 Fe3 C6 -90.05(13) . . . . ? Fe1 Fe2 Fe3 C6 -31.25(14) . . . . ? C4 Fe2 Fe3 S4 49.69(19) . . . . ? S3 Fe2 Fe3 S4 105.65(5) . . . . ? S2 Fe2 Fe3 S4 -86.17(4) . . . . ? S1 Fe2 Fe3 S4 -170.61(5) . . . . ? Fe1 Fe2 Fe3 S4 -111.81(6) . . . . ? C4 Fe2 Fe3 S3 -56.0(2) . . . . ? S4 Fe2 Fe3 S3 -105.65(5) . . . . ? S2 Fe2 Fe3 S3 168.18(4) . . . . ? S1 Fe2 Fe3 S3 83.74(4) . . . . ? Fe1 Fe2 Fe3 S3 142.54(7) . . . . ? C4 Fe2 S1 C8 -154.59(19) . . . . ? S3 Fe2 S1 C8 108.15(13) . . . . ? S4 Fe2 S1 C8 21.9(2) . . . . ? S2 Fe2 S1 C8 -43.77(13) . . . . ? Fe1 Fe2 S1 C8 -98.12(13) . . . . ? Fe3 Fe2 S1 C8 52.68(13) . . . . ? C4 Fe2 S1 Fe1 -56.48(13) . . . . ? S3 Fe2 S1 Fe1 -153.74(4) . . . . ? S4 Fe2 S1 Fe1 120.04(15) . . . . ? S2 Fe2 S1 Fe1 54.34(3) . . . . ? Fe3 Fe2 S1 Fe1 150.80(3) . . . . ? C1 Fe1 S1 C8 -50.03(18) . . . . ? C3 Fe1 S1 C8 108.3(5) . . . . ? C2 Fe1 S1 C8 -145.83(19) . . . . ? S2 Fe1 S1 C8 45.45(13) . . . . ? Fe2 Fe1 S1 C8 99.39(13) . . . . ? C1 Fe1 S1 Fe2 -149.42(14) . . . . ? C3 Fe1 S1 Fe2 8.9(5) . . . . ? C2 Fe1 S1 Fe2 114.78(14) . . . . ? S2 Fe1 S1 Fe2 -53.93(3) . . . . ? C4 Fe2 S2 C9 141.7(2) . . . . ? S3 Fe2 S2 C9 -48.49(17) . . . . ? S4 Fe2 S2 C9 -124.70(14) . . . . ? S1 Fe2 S2 C9 41.47(14) . . . . ? Fe1 Fe2 S2 C9 96.04(14) . . . . ? Fe3 Fe2 S2 C9 -69.63(14) . . . . ? C4 Fe2 S2 Fe1 45.63(15) . . . . ? S3 Fe2 S2 Fe1 -144.53(8) . . . . ? S4 Fe2 S2 Fe1 139.26(4) . . . . ? S1 Fe2 S2 Fe1 -54.57(3) . . . . ? Fe3 Fe2 S2 Fe1 -165.67(3) . . . . ? C1 Fe1 S2 C9 49.20(18) . . . . ? C3 Fe1 S2 C9 146.91(19) . . . . ? C2 Fe1 S2 C9 -99.8(6) . . . . ? S1 Fe1 S2 C9 -47.96(13) . . . . ? Fe2 Fe1 S2 C9 -101.94(13) . . . . ? C1 Fe1 S2 Fe2 151.14(13) . . . . ? C3 Fe1 S2 Fe2 -111.16(14) . . . . ? C2 Fe1 S2 Fe2 2.1(5) . . . . ? S1 Fe1 S2 Fe2 53.97(3) . . . . ? C4 Fe2 S3 C10 46.98(19) . . . . ? S4 Fe2 S3 C10 -44.85(14) . . . . ? S2 Fe2 S3 C10 -123.57(16) . . . . ? S1 Fe2 S3 C10 150.47(14) . . . . ? Fe1 Fe2 S3 C10 111.59(15) . . . . ? Fe3 Fe2 S3 C10 -97.88(14) . . . . ? C4 Fe2 S3 Fe3 144.86(14) . . . . ? S4 Fe2 S3 Fe3 53.03(3) . . . . ? S2 Fe2 S3 Fe3 -25.68(9) . . . . ? S1 Fe2 S3 Fe3 -111.65(4) . . . . ? Fe1 Fe2 S3 Fe3 -150.52(5) . . . . ? C5 Fe3 S3 C10 -147.32(19) . . . . ? C7 Fe3 S3 C10 -48.0(2) . . . . ? C6 Fe3 S3 C10 115.1(3) . . . . ? S4 Fe3 S3 C10 47.09(14) . . . . ? Fe2 Fe3 S3 C10 99.60(14) . . . . ? C5 Fe3 S3 Fe2 113.07(13) . . . . ? C7 Fe3 S3 Fe2 -147.60(14) . . . . ? C6 Fe3 S3 Fe2 15.5(3) . . . . ? S4 Fe3 S3 Fe2 -52.52(3) . . . . ? C4 Fe2 S4 C11 -49.79(18) . . . . ? S3 Fe2 S4 C11 45.28(14) . . . . ? S2 Fe2 S4 C11 -161.98(13) . . . . ? S1 Fe2 S4 C11 133.62(19) . . . . ? Fe1 Fe2 S4 C11 -116.86(13) . . . . ? Fe3 Fe2 S4 C11 98.35(14) . . . . ? C4 Fe2 S4 Fe3 -148.14(13) . . . . ? S3 Fe2 S4 Fe3 -53.08(3) . . . . ? S2 Fe2 S4 Fe3 99.67(4) . . . . ? S1 Fe2 S4 Fe3 35.26(16) . . . . ? Fe1 Fe2 S4 Fe3 144.79(4) . . . . ? C5 Fe3 S4 C11 -109.2(5) . . . . ? C7 Fe3 S4 C11 54.72(19) . . . . ? C6 Fe3 S4 C11 154.17(19) . . . . ? S3 Fe3 S4 C11 -47.25(15) . . . . ? Fe2 Fe3 S4 C11 -99.73(15) . . . . ? C5 Fe3 S4 Fe2 -9.5(5) . . . . ? C7 Fe3 S4 Fe2 154.45(13) . . . . ? C6 Fe3 S4 Fe2 -106.10(13) . . . . ? S3 Fe3 S4 Fe2 52.48(3) . . . . ? C3 Fe1 C1 O1 -112(8) . . . . ? C2 Fe1 C1 O1 153(8) . . . . ? S2 Fe1 C1 O1 -19(8) . . . . ? S1 Fe1 C1 O1 62(8) . . . . ? Fe2 Fe1 C1 O1 20(8) . . . . ? C1 Fe1 C2 O2 20(10) . . . . ? C3 Fe1 C2 O2 -78(10) . . . . ? S2 Fe1 C2 O2 169(10) . . . . ? S1 Fe1 C2 O2 118(10) . . . . ? Fe2 Fe1 C2 O2 171(10) . . . . ? C1 Fe1 C3 O3 -38(17) . . . . ? C2 Fe1 C3 O3 59(17) . . . . ? S2 Fe1 C3 O3 -135(17) . . . . ? S1 Fe1 C3 O3 164(17) . . . . ? Fe2 Fe1 C3 O3 172(17) . . . . ? S3 Fe2 C4 O4 -42.6(18) . . . . ? S4 Fe2 C4 O4 39.3(18) . . . . ? S2 Fe2 C4 O4 132.6(17) . . . . ? S1 Fe2 C4 O4 -141.6(17) . . . . ? Fe1 Fe2 C4 O4 171.4(18) . . . . ? Fe3 Fe2 C4 O4 0.5(19) . . . . ? C7 Fe3 C5 O5 17(5) . . . . ? C6 Fe3 C5 O5 -83(5) . . . . ? S4 Fe3 C5 O5 -180(100) . . . . ? S3 Fe3 C5 O5 120(5) . . . . ? Fe2 Fe3 C5 O5 172(5) . . . . ? C5 Fe3 C6 O6 65(20) . . . . ? C7 Fe3 C6 O6 -34(20) . . . . ? S4 Fe3 C6 O6 -131(20) . . . . ? S3 Fe3 C6 O6 162(19) . . . . ? Fe2 Fe3 C6 O6 175(100) . . . . ? C5 Fe3 C7 O7 -172(11) . . . . ? C6 Fe3 C7 O7 -79(11) . . . . ? S4 Fe3 C7 O7 13(11) . . . . ? S3 Fe3 C7 O7 95(11) . . . . ? Fe2 Fe3 C7 O7 48(11) . . . . ? Fe2 S1 C8 C9 38.3(3) . . . . ? Fe1 S1 C8 C9 -32.2(3) . . . . ? S1 C8 C9 S2 -5.9(4) . . . . ? Fe2 S2 C9 C8 -29.2(3) . . . . ? Fe1 S2 C9 C8 41.6(3) . . . . ? Fe2 S3 C10 C11 35.0(3) . . . . ? Fe3 S3 C10 C11 -37.3(3) . . . . ? S3 C10 C11 S4 0.4(4) . . . . ? Fe2 S4 C11 C10 -35.6(3) . . . . ? Fe3 S4 C11 C10 36.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.957 _refine_diff_density_max 1.362 _refine_diff_density_min -0.649 _refine_diff_density_rms 0.200 # Attachment 'STR0732.CIF' data_str0732 _database_code_depnum_ccdc_archive 'CCDC 827275' #TrackingRef 'STR0732.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H38 Fe3 O5.50 P2 S4' _chemical_formula_weight 1084.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.520(16) _cell_length_b 13.484(9) _cell_length_c 30.207(18) _cell_angle_alpha 90.00 _cell_angle_beta 94.720(10) _cell_angle_gamma 90.00 _cell_volume 10360(11) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.391 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4432 _exptl_absorpt_coefficient_mu 1.096 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7945 _exptl_absorpt_correction_T_max 0.9472 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41674 _diffrn_reflns_av_R_equivalents 0.2646 _diffrn_reflns_av_sigmaI/netI 0.3200 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 2.22 _diffrn_reflns_theta_max 28.31 _reflns_number_total 12131 _reflns_number_gt 5012 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0092(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12131 _refine_ls_number_parameters 581 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2394 _refine_ls_R_factor_gt 0.1027 _refine_ls_wR_factor_ref 0.2551 _refine_ls_wR_factor_gt 0.2069 _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_restrained_S_all 0.960 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.12442(4) 0.27778(9) 0.14586(4) 0.0394(4) Uani 1 1 d . . . Fe2 Fe 0.14810(4) 0.45862(9) 0.13345(4) 0.0406(4) Uani 1 1 d . . . Fe3 Fe 0.13819(4) 0.61971(9) 0.08961(4) 0.0398(4) Uani 1 1 d . . . P1 P 0.12235(8) 0.13768(16) 0.18617(7) 0.0377(5) Uani 1 1 d . . . P2 P 0.10912(8) 0.70490(17) 0.02837(7) 0.0398(6) Uani 1 1 d . . . S1 S 0.20526(8) 0.34334(17) 0.15897(8) 0.0461(6) Uani 1 1 d . . . S2 S 0.10574(8) 0.40396(17) 0.19108(7) 0.0442(6) Uani 1 1 d . . . S3 S 0.07318(8) 0.50690(17) 0.09584(8) 0.0445(6) Uani 1 1 d . . . S4 S 0.17740(8) 0.48029(16) 0.06520(8) 0.0440(6) Uani 1 1 d . . . O1 O 0.0127(2) 0.2662(5) 0.1141(2) 0.0544(16) Uani 1 1 d . . . O2 O 0.1603(3) 0.1924(5) 0.0649(2) 0.0628(18) Uani 1 1 d . . . O3 O 0.2041(3) 0.6055(5) 0.1897(2) 0.0590(17) Uani 1 1 d . . . O4 O 0.0904(2) 0.7525(5) 0.1522(2) 0.0567(17) Uani 1 1 d . . . O5 O 0.2423(2) 0.7139(5) 0.0954(2) 0.0561(17) Uani 1 1 d . . . C1 C 0.0565(4) 0.2713(6) 0.1274(3) 0.043(2) Uani 1 1 d . . . C2 C 0.1450(3) 0.2239(7) 0.0964(3) 0.047(2) Uani 1 1 d . . . C3 C 0.1800(4) 0.5544(7) 0.1641(3) 0.055(2) Uani 1 1 d . . . C4 C 0.1093(3) 0.7025(7) 0.1270(3) 0.045(2) Uani 1 1 d . . . C5 C 0.2009(3) 0.6811(6) 0.0933(3) 0.043(2) Uani 1 1 d . . . C6 C 0.2109(3) 0.3650(7) 0.2187(3) 0.052(2) Uani 1 1 d . . . H6A H 0.2215 0.3025 0.2342 0.062 Uiso 1 1 calc R . . H6B H 0.2388 0.4147 0.2260 0.062 Uiso 1 1 calc R . . C7 C 0.1596(4) 0.4017(7) 0.2356(3) 0.054(2) Uani 1 1 d . . . H7A H 0.1649 0.4693 0.2480 0.065 Uiso 1 1 calc R . . H7B H 0.1498 0.3578 0.2599 0.065 Uiso 1 1 calc R . . C8 C 0.0714(3) 0.4398(7) 0.0421(3) 0.050(2) Uani 1 1 d . . . H8A H 0.0540 0.3749 0.0452 0.060 Uiso 1 1 calc R . . H8B H 0.0503 0.4784 0.0192 0.060 Uiso 1 1 calc R . . C9 C 0.1260(3) 0.4232(7) 0.0271(3) 0.046(2) Uani 1 1 d . . . H9A H 0.1277 0.4516 -0.0029 0.056 Uiso 1 1 calc R . . H9B H 0.1327 0.3511 0.0253 0.056 Uiso 1 1 calc R . . C10 C 0.0660(3) 0.0579(6) 0.1687(3) 0.041(2) Uani 1 1 d . . . C11 C 0.0307(4) 0.0231(8) 0.1978(3) 0.065(3) Uani 1 1 d . . . H11A H 0.0347 0.0430 0.2281 0.078 Uiso 1 1 calc R . . C12 C -0.0088(5) -0.0383(9) 0.1840(4) 0.096(5) Uani 1 1 d . . . H12A H -0.0317 -0.0626 0.2047 0.115 Uiso 1 1 calc R . . C13 C -0.0164(4) -0.0667(8) 0.1395(4) 0.070(3) Uani 1 1 d . . . H13A H -0.0451 -0.1084 0.1297 0.083 Uiso 1 1 calc R . . C14 C 0.0181(4) -0.0336(7) 0.1100(3) 0.052(2) Uani 1 1 d . . . H14A H 0.0138 -0.0530 0.0797 0.062 Uiso 1 1 calc R . . C15 C 0.0592(4) 0.0284(7) 0.1252(3) 0.055(2) Uani 1 1 d . . . H15A H 0.0831 0.0508 0.1049 0.066 Uiso 1 1 calc R . . C16 C 0.1767(3) 0.0497(6) 0.1827(3) 0.040(2) Uani 1 1 d . . . C17 C 0.2258(3) 0.0849(7) 0.1753(3) 0.048(2) Uani 1 1 d . . . H17A H 0.2316 0.1543 0.1732 0.058 Uiso 1 1 calc R . . C18 C 0.2677(4) 0.0172(8) 0.1709(3) 0.061(3) Uani 1 1 d . . . H18A H 0.3020 0.0413 0.1669 0.073 Uiso 1 1 calc R . . C19 C 0.2586(4) -0.0837(8) 0.1724(3) 0.059(3) Uani 1 1 d . . . H19A H 0.2862 -0.1289 0.1680 0.070 Uiso 1 1 calc R . . C20 C 0.2093(4) -0.1190(7) 0.1805(3) 0.054(3) Uani 1 1 d . . . H20A H 0.2033 -0.1883 0.1825 0.065 Uiso 1 1 calc R . . C21 C 0.1683(4) -0.0519(7) 0.1855(3) 0.051(2) Uani 1 1 d . . . H21A H 0.1345 -0.0761 0.1910 0.062 Uiso 1 1 calc R . . C22 C 0.1181(3) 0.1554(6) 0.2452(3) 0.044(2) Uani 1 1 d . . . C23 C 0.1569(4) 0.1231(7) 0.2772(3) 0.056(2) Uani 1 1 d . . . H23A H 0.1858 0.0857 0.2683 0.067 Uiso 1 1 calc R . . C24 C 0.1540(5) 0.1450(9) 0.3226(4) 0.080(3) Uani 1 1 d . . . H24A H 0.1803 0.1222 0.3443 0.096 Uiso 1 1 calc R . . C25 C 0.1117(5) 0.2008(9) 0.3351(4) 0.077(3) Uani 1 1 d . . . H25A H 0.1103 0.2189 0.3653 0.092 Uiso 1 1 calc R . . C26 C 0.0723(4) 0.2300(8) 0.3046(4) 0.065(3) Uani 1 1 d . . . H26A H 0.0423 0.2639 0.3137 0.077 Uiso 1 1 calc R . . C27 C 0.0767(4) 0.2090(7) 0.2598(3) 0.054(2) Uani 1 1 d . . . H27A H 0.0502 0.2327 0.2384 0.064 Uiso 1 1 calc R . . C28 C 0.1143(3) 0.6397(6) -0.0241(3) 0.042(2) Uani 1 1 d . . . C29 C 0.1650(3) 0.6144(6) -0.0365(3) 0.041(2) Uani 1 1 d . . . H29A H 0.1955 0.6356 -0.0189 0.050 Uiso 1 1 calc R . . C30 C 0.1697(4) 0.5595(7) -0.0740(3) 0.054(2) Uani 1 1 d . . . H30A H 0.2036 0.5408 -0.0818 0.065 Uiso 1 1 calc R . . C31 C 0.1249(3) 0.5302(7) -0.1011(3) 0.053(2) Uani 1 1 d . . . H31A H 0.1284 0.4935 -0.1275 0.063 Uiso 1 1 calc R . . C32 C 0.0758(3) 0.5557(7) -0.0889(3) 0.057(3) Uani 1 1 d . . . H32A H 0.0453 0.5347 -0.1066 0.068 Uiso 1 1 calc R . . C33 C 0.0707(3) 0.6108(7) -0.0515(3) 0.045(2) Uani 1 1 d . . . H33A H 0.0366 0.6297 -0.0441 0.054 Uiso 1 1 calc R . . C34 C 0.0408(3) 0.7497(6) 0.0246(3) 0.042(2) Uani 1 1 d . . . C35 C 0.0242(4) 0.8252(7) -0.0048(3) 0.054(2) Uani 1 1 d . . . H35A H 0.0489 0.8534 -0.0230 0.065 Uiso 1 1 calc R . . C36 C -0.0264(4) 0.8604(7) -0.0083(3) 0.056(3) Uani 1 1 d . . . H36A H -0.0366 0.9118 -0.0288 0.067 Uiso 1 1 calc R . . C37 C -0.0628(4) 0.8196(7) 0.0186(3) 0.054(2) Uani 1 1 d . . . H37A H -0.0980 0.8433 0.0166 0.065 Uiso 1 1 calc R . . C38 C -0.0476(3) 0.7446(7) 0.0484(3) 0.048(2) Uani 1 1 d . . . H38A H -0.0727 0.7166 0.0663 0.058 Uiso 1 1 calc R . . C39 C 0.0036(3) 0.7100(7) 0.0523(3) 0.047(2) Uani 1 1 d . . . H39A H 0.0139 0.6600 0.0733 0.056 Uiso 1 1 calc R . . C40 C 0.1445(3) 0.8207(6) 0.0207(3) 0.042(2) Uani 1 1 d . . . C41 C 0.1551(3) 0.8822(7) 0.0582(3) 0.051(2) Uani 1 1 d . . . H41A H 0.1440 0.8631 0.0862 0.061 Uiso 1 1 calc R . . C42 C 0.1821(4) 0.9711(7) 0.0537(4) 0.058(3) Uani 1 1 d . . . H42A H 0.1878 1.0140 0.0786 0.069 Uiso 1 1 calc R . . C43 C 0.2004(4) 0.9973(7) 0.0146(4) 0.056(3) Uani 1 1 d . . . H43A H 0.2195 1.0574 0.0127 0.068 Uiso 1 1 calc R . . C44 C 0.1918(4) 0.9388(7) -0.0221(4) 0.059(3) Uani 1 1 d . . . H44A H 0.2044 0.9584 -0.0495 0.071 Uiso 1 1 calc R . . C45 C 0.1641(3) 0.8489(7) -0.0191(3) 0.054(2) Uiso 1 1 d . . . H45A H 0.1587 0.8073 -0.0444 0.064 Uiso 1 1 calc R . . C46 C 0.2049(13) 0.203(3) -0.0754(13) 0.138(14) Uani 0.50 1 d P . . C47 C 0.1634(4) 0.1235(10) -0.1074(4) 0.089(4) Uani 1 1 d . . . C48 C 0.1943(5) 0.3085(10) -0.0743(6) 0.086(4) Uani 1 1 d . . . C49 C 0.1998(6) 0.2672(15) -0.0425(7) 0.118(6) Uani 1 1 d . . . C50 C 0.1530(6) 0.2277(14) -0.1371(8) 0.180(10) Uani 1 1 d . . . O6 O 0.076(2) 0.344(4) -0.2145(18) 0.34(3) Uiso 0.50 1 d P . . C51 C 0.029(3) 0.395(6) -0.218(2) 0.32(4) Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0420(7) 0.0407(7) 0.0348(7) 0.0011(6) -0.0011(5) -0.0046(5) Fe2 0.0442(7) 0.0406(8) 0.0358(8) 0.0028(6) -0.0042(5) -0.0067(5) Fe3 0.0417(7) 0.0402(7) 0.0368(8) 0.0021(6) -0.0002(5) -0.0058(5) P1 0.0404(12) 0.0400(13) 0.0323(13) 0.0021(10) 0.0010(9) -0.0028(9) P2 0.0407(12) 0.0440(14) 0.0340(13) 0.0016(10) -0.0020(10) -0.0064(9) S1 0.0466(12) 0.0471(14) 0.0431(14) 0.0028(11) -0.0054(10) -0.0040(10) S2 0.0512(13) 0.0471(14) 0.0333(13) 0.0012(10) -0.0025(10) -0.0028(10) S3 0.0458(12) 0.0455(14) 0.0408(14) 0.0056(10) -0.0039(10) -0.0082(9) S4 0.0470(12) 0.0413(13) 0.0430(14) 0.0027(10) -0.0006(10) -0.0040(9) O1 0.044(4) 0.057(4) 0.060(4) 0.009(3) -0.008(3) -0.010(3) O2 0.084(5) 0.058(4) 0.048(4) -0.003(4) 0.013(4) 0.011(3) O3 0.075(5) 0.050(4) 0.048(4) 0.002(3) -0.014(3) -0.009(3) O4 0.056(4) 0.066(5) 0.049(4) -0.011(3) 0.010(3) 0.005(3) O5 0.054(4) 0.057(4) 0.056(4) -0.008(3) -0.003(3) -0.011(3) C1 0.055(6) 0.037(5) 0.036(5) 0.002(4) -0.003(4) -0.006(4) C2 0.045(5) 0.043(5) 0.051(6) 0.010(5) -0.004(4) -0.004(4) C3 0.073(6) 0.054(6) 0.038(6) 0.006(5) 0.000(5) -0.011(5) C4 0.035(4) 0.054(6) 0.043(6) 0.005(5) -0.010(4) -0.008(4) C5 0.049(5) 0.040(5) 0.039(5) -0.002(4) -0.002(4) 0.006(4) C6 0.051(5) 0.053(6) 0.049(6) 0.012(5) -0.012(4) -0.018(4) C7 0.063(6) 0.061(6) 0.036(6) 0.000(5) -0.004(4) -0.012(5) C8 0.055(5) 0.053(6) 0.040(6) 0.003(4) -0.005(4) -0.010(4) C9 0.060(6) 0.042(5) 0.036(5) 0.002(4) -0.001(4) -0.014(4) C10 0.047(5) 0.041(5) 0.033(5) 0.000(4) 0.000(4) -0.008(4) C11 0.070(7) 0.079(8) 0.049(6) -0.021(5) 0.017(5) -0.023(6) C12 0.111(10) 0.101(10) 0.085(9) -0.045(8) 0.066(8) -0.054(8) C13 0.063(6) 0.069(7) 0.077(8) -0.015(6) 0.010(6) -0.017(5) C14 0.061(6) 0.051(6) 0.041(6) -0.003(4) -0.010(5) -0.012(4) C15 0.066(6) 0.044(6) 0.054(7) 0.003(5) 0.005(5) -0.010(4) C16 0.055(5) 0.036(5) 0.029(5) 0.002(4) -0.003(4) -0.001(4) C17 0.059(6) 0.050(6) 0.035(5) 0.014(4) 0.003(4) 0.008(4) C18 0.056(6) 0.083(8) 0.045(6) 0.018(5) 0.002(5) 0.019(5) C19 0.064(7) 0.056(7) 0.054(7) 0.000(5) -0.007(5) 0.028(5) C20 0.072(7) 0.043(6) 0.043(6) -0.004(4) -0.016(5) 0.009(5) C21 0.058(6) 0.046(6) 0.047(6) 0.004(5) -0.009(4) 0.007(4) C22 0.049(5) 0.042(5) 0.043(6) 0.002(4) 0.004(4) -0.008(4) C23 0.063(6) 0.062(7) 0.041(6) -0.004(5) -0.010(5) 0.005(5) C24 0.087(8) 0.105(10) 0.044(7) 0.007(6) -0.013(6) 0.000(7) C25 0.087(9) 0.098(10) 0.047(7) -0.017(6) 0.012(6) 0.000(7) C26 0.059(6) 0.080(8) 0.055(7) -0.007(6) 0.009(5) -0.005(5) C27 0.058(6) 0.060(6) 0.043(6) -0.007(5) 0.009(5) -0.007(5) C28 0.045(5) 0.042(5) 0.039(5) 0.003(4) 0.005(4) -0.003(4) C29 0.039(5) 0.049(5) 0.037(5) 0.003(4) 0.006(4) -0.004(4) C30 0.050(5) 0.058(6) 0.055(7) -0.004(5) 0.015(5) -0.003(4) C31 0.054(6) 0.075(7) 0.029(5) -0.014(5) 0.000(4) 0.002(5) C32 0.045(5) 0.075(7) 0.049(6) -0.015(5) -0.005(4) -0.009(5) C33 0.045(5) 0.058(6) 0.033(5) 0.002(4) 0.006(4) -0.002(4) C34 0.046(5) 0.045(5) 0.033(5) -0.004(4) -0.002(4) -0.004(4) C35 0.056(6) 0.071(7) 0.034(5) 0.010(5) -0.004(4) -0.007(5) C36 0.067(7) 0.058(7) 0.041(6) 0.002(5) -0.010(5) 0.018(5) C37 0.052(6) 0.058(6) 0.049(6) -0.006(5) -0.013(5) 0.002(4) C38 0.040(5) 0.061(6) 0.043(6) 0.002(5) 0.002(4) -0.002(4) C39 0.058(6) 0.048(6) 0.032(5) 0.003(4) -0.010(4) -0.006(4) C40 0.049(5) 0.032(5) 0.043(6) 0.003(4) -0.001(4) -0.003(4) C41 0.054(5) 0.046(6) 0.049(6) 0.006(5) -0.008(4) 0.007(4) C42 0.066(6) 0.037(6) 0.068(7) -0.001(5) -0.009(5) -0.008(4) C43 0.058(6) 0.045(6) 0.068(7) 0.004(5) 0.009(5) -0.006(4) C44 0.053(6) 0.062(7) 0.063(7) 0.001(6) 0.009(5) -0.003(5) C46 0.10(2) 0.18(4) 0.12(3) -0.04(3) -0.02(2) 0.03(2) C47 0.067(7) 0.119(11) 0.079(9) 0.003(8) 0.002(6) 0.008(7) C48 0.073(8) 0.076(10) 0.111(12) 0.014(9) 0.011(8) -0.006(7) C49 0.086(10) 0.112(14) 0.161(18) 0.037(13) 0.038(11) -0.008(9) C50 0.075(10) 0.159(17) 0.32(3) 0.053(18) 0.094(14) 0.018(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.778(9) . ? Fe1 C2 1.779(11) . ? Fe1 S1 2.249(3) . ? Fe1 P1 2.250(3) . ? Fe1 S2 2.257(3) . ? Fe1 Fe2 2.547(2) . ? Fe2 C3 1.751(10) . ? Fe2 S1 2.226(3) . ? Fe2 S3 2.239(3) . ? Fe2 S2 2.248(3) . ? Fe2 S4 2.269(3) . ? Fe2 Fe3 2.546(2) . ? Fe3 C4 1.790(11) . ? Fe3 C5 1.797(9) . ? Fe3 P2 2.251(3) . ? Fe3 S3 2.270(3) . ? Fe3 S4 2.281(3) . ? P1 C22 1.810(9) . ? P1 C16 1.835(9) . ? P1 C10 1.837(8) . ? P2 C28 1.828(9) . ? P2 C40 1.829(8) . ? P2 C34 1.840(8) . ? S1 C6 1.822(9) . ? S2 C7 1.844(9) . ? S3 C8 1.855(9) . ? S4 C9 1.840(8) . ? O1 C1 1.159(9) . ? O2 C2 1.139(10) . ? O3 C3 1.173(10) . ? O4 C4 1.151(10) . ? O5 C5 1.141(9) . ? C6 C7 1.526(13) . ? C8 C9 1.516(12) . ? C10 C15 1.372(11) . ? C10 C11 1.391(12) . ? C11 C12 1.344(14) . ? C12 C13 1.396(15) . ? C13 C14 1.377(13) . ? C14 C15 1.390(12) . ? C16 C17 1.374(12) . ? C16 C21 1.390(12) . ? C17 C18 1.422(12) . ? C18 C19 1.381(14) . ? C19 C20 1.386(13) . ? C20 C21 1.399(12) . ? C22 C27 1.381(12) . ? C22 C23 1.397(12) . ? C23 C24 1.411(13) . ? C24 C25 1.392(15) . ? C25 C26 1.365(15) . ? C26 C27 1.397(13) . ? C28 C33 1.387(11) . ? C28 C29 1.416(11) . ? C29 C30 1.366(12) . ? C30 C31 1.408(12) . ? C31 C32 1.377(12) . ? C32 C33 1.368(12) . ? C34 C35 1.394(12) . ? C34 C39 1.419(11) . ? C35 C36 1.372(12) . ? C36 C37 1.397(13) . ? C37 C38 1.386(13) . ? C38 C39 1.385(12) . ? C40 C45 1.390(12) . ? C40 C41 1.413(12) . ? C41 C42 1.396(12) . ? C42 C43 1.352(13) . ? C43 C44 1.364(13) . ? C44 C45 1.410(13) . ? C46 C49 1.33(4) . ? C46 C48 1.45(4) . ? C46 C47 1.74(4) . ? C47 C50 1.68(2) . ? C48 C49 1.107(19) . ? O6 C51 1.37(8) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C2 93.7(4) . . ? C1 Fe1 S1 158.5(3) . . ? C2 Fe1 S1 88.7(3) . . ? C1 Fe1 P1 93.6(3) . . ? C2 Fe1 P1 97.6(3) . . ? S1 Fe1 P1 107.27(9) . . ? C1 Fe1 S2 88.8(3) . . ? C2 Fe1 S2 155.2(3) . . ? S1 Fe1 S2 80.42(9) . . ? P1 Fe1 S2 106.85(10) . . ? C1 Fe1 Fe2 103.7(3) . . ? C2 Fe1 Fe2 100.2(3) . . ? S1 Fe1 Fe2 54.86(7) . . ? P1 Fe1 Fe2 154.11(8) . . ? S2 Fe1 Fe2 55.39(7) . . ? C3 Fe2 S1 94.0(3) . . ? C3 Fe2 S3 113.2(3) . . ? S1 Fe2 S3 152.48(10) . . ? C3 Fe2 S2 93.8(3) . . ? S1 Fe2 S2 81.14(10) . . ? S3 Fe2 S2 92.48(10) . . ? C3 Fe2 S4 102.2(3) . . ? S1 Fe2 S4 98.56(10) . . ? S3 Fe2 S4 80.39(10) . . ? S2 Fe2 S4 164.03(10) . . ? C3 Fe2 Fe3 70.6(3) . . ? S1 Fe2 Fe3 144.12(8) . . ? S3 Fe2 Fe3 56.21(7) . . ? S2 Fe2 Fe3 130.48(8) . . ? S4 Fe2 Fe3 56.19(7) . . ? C3 Fe2 Fe1 137.3(3) . . ? S1 Fe2 Fe1 55.74(7) . . ? S3 Fe2 Fe1 98.63(8) . . ? S2 Fe2 Fe1 55.74(7) . . ? S4 Fe2 Fe1 110.91(8) . . ? Fe3 Fe2 Fe1 151.50(6) . . ? C4 Fe3 C5 94.9(4) . . ? C4 Fe3 P2 94.3(3) . . ? C5 Fe3 P2 92.7(3) . . ? C4 Fe3 S3 91.4(3) . . ? C5 Fe3 S3 163.1(3) . . ? P2 Fe3 S3 102.49(9) . . ? C4 Fe3 S4 158.9(3) . . ? C5 Fe3 S4 89.3(3) . . ? P2 Fe3 S4 106.18(10) . . ? S3 Fe3 S4 79.49(10) . . ? C4 Fe3 Fe2 103.5(3) . . ? C5 Fe3 Fe2 108.1(3) . . ? P2 Fe3 Fe2 151.03(8) . . ? S3 Fe3 Fe2 55.05(7) . . ? S4 Fe3 Fe2 55.76(8) . . ? C22 P1 C16 104.4(4) . . ? C22 P1 C10 104.5(4) . . ? C16 P1 C10 100.5(4) . . ? C22 P1 Fe1 115.3(3) . . ? C16 P1 Fe1 117.4(3) . . ? C10 P1 Fe1 112.9(3) . . ? C28 P2 C40 103.2(4) . . ? C28 P2 C34 103.9(4) . . ? C40 P2 C34 100.8(4) . . ? C28 P2 Fe3 115.2(3) . . ? C40 P2 Fe3 114.1(3) . . ? C34 P2 Fe3 117.7(3) . . ? C6 S1 Fe2 103.1(3) . . ? C6 S1 Fe1 103.5(3) . . ? Fe2 S1 Fe1 69.39(9) . . ? C7 S2 Fe2 101.2(3) . . ? C7 S2 Fe1 104.3(3) . . ? Fe2 S2 Fe1 68.87(8) . . ? C8 S3 Fe2 105.1(3) . . ? C8 S3 Fe3 102.7(3) . . ? Fe2 S3 Fe3 68.74(8) . . ? C9 S4 Fe2 104.0(3) . . ? C9 S4 Fe3 103.7(3) . . ? Fe2 S4 Fe3 68.05(8) . . ? O1 C1 Fe1 178.0(8) . . ? O2 C2 Fe1 176.6(8) . . ? O3 C3 Fe2 168.2(8) . . ? O4 C4 Fe3 177.2(8) . . ? O5 C5 Fe3 175.4(8) . . ? C7 C6 S1 112.6(6) . . ? C6 C7 S2 111.7(6) . . ? C9 C8 S3 112.1(6) . . ? C8 C9 S4 112.2(6) . . ? C15 C10 C11 118.0(8) . . ? C15 C10 P1 118.7(6) . . ? C11 C10 P1 123.2(7) . . ? C12 C11 C10 121.3(10) . . ? C11 C12 C13 120.6(10) . . ? C14 C13 C12 119.2(9) . . ? C13 C14 C15 119.2(9) . . ? C10 C15 C14 121.6(9) . . ? C17 C16 C21 119.8(8) . . ? C17 C16 P1 119.2(6) . . ? C21 C16 P1 120.9(7) . . ? C16 C17 C18 119.8(9) . . ? C19 C18 C17 119.9(9) . . ? C18 C19 C20 120.1(9) . . ? C19 C20 C21 119.6(9) . . ? C16 C21 C20 120.7(9) . . ? C27 C22 C23 117.4(9) . . ? C27 C22 P1 119.5(7) . . ? C23 C22 P1 123.0(7) . . ? C22 C23 C24 121.1(10) . . ? C25 C24 C23 118.7(10) . . ? C26 C25 C24 121.2(10) . . ? C25 C26 C27 118.7(10) . . ? C22 C27 C26 122.7(9) . . ? C33 C28 C29 118.7(8) . . ? C33 C28 P2 122.7(6) . . ? C29 C28 P2 118.6(6) . . ? C30 C29 C28 119.7(8) . . ? C29 C30 C31 120.7(8) . . ? C32 C31 C30 119.2(8) . . ? C33 C32 C31 120.5(8) . . ? C32 C33 C28 121.2(8) . . ? C35 C34 C39 117.9(8) . . ? C35 C34 P2 121.1(7) . . ? C39 C34 P2 121.0(6) . . ? C36 C35 C34 122.5(9) . . ? C35 C36 C37 118.9(9) . . ? C38 C37 C36 120.2(9) . . ? C39 C38 C37 120.8(8) . . ? C38 C39 C34 119.7(8) . . ? C45 C40 C41 118.3(8) . . ? C45 C40 P2 124.0(7) . . ? C41 C40 P2 117.5(7) . . ? C42 C41 C40 119.3(9) . . ? C43 C42 C41 121.2(9) . . ? C42 C43 C44 121.0(9) . . ? C43 C44 C45 119.5(9) . . ? C40 C45 C44 120.6(9) . . ? C49 C46 C48 46.6(16) . . ? C49 C46 C47 136(3) . . ? C48 C46 C47 121(2) . . ? C50 C47 C46 81.1(18) . . ? C49 C48 C46 61.1(18) . . ? C48 C49 C46 72(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Fe1 Fe2 C3 130.4(6) . . . . ? C2 Fe1 Fe2 C3 -133.2(6) . . . . ? S1 Fe1 Fe2 C3 -52.1(5) . . . . ? P1 Fe1 Fe2 C3 -0.3(6) . . . . ? S2 Fe1 Fe2 C3 51.7(5) . . . . ? C1 Fe1 Fe2 S1 -177.5(3) . . . . ? C2 Fe1 Fe2 S1 -81.1(3) . . . . ? P1 Fe1 Fe2 S1 51.8(2) . . . . ? S2 Fe1 Fe2 S1 103.80(11) . . . . ? C1 Fe1 Fe2 S3 -8.4(3) . . . . ? C2 Fe1 Fe2 S3 88.0(3) . . . . ? S1 Fe1 Fe2 S3 169.09(11) . . . . ? P1 Fe1 Fe2 S3 -139.14(18) . . . . ? S2 Fe1 Fe2 S3 -87.11(11) . . . . ? C1 Fe1 Fe2 S2 78.7(3) . . . . ? C2 Fe1 Fe2 S2 175.1(3) . . . . ? S1 Fe1 Fe2 S2 -103.80(11) . . . . ? P1 Fe1 Fe2 S2 -52.0(2) . . . . ? C1 Fe1 Fe2 S4 -91.4(3) . . . . ? C2 Fe1 Fe2 S4 5.0(3) . . . . ? S1 Fe1 Fe2 S4 86.14(11) . . . . ? P1 Fe1 Fe2 S4 137.91(18) . . . . ? S2 Fe1 Fe2 S4 -170.06(10) . . . . ? C1 Fe1 Fe2 Fe3 -34.3(3) . . . . ? C2 Fe1 Fe2 Fe3 62.0(3) . . . . ? S1 Fe1 Fe2 Fe3 143.14(16) . . . . ? P1 Fe1 Fe2 Fe3 -165.08(16) . . . . ? S2 Fe1 Fe2 Fe3 -113.06(16) . . . . ? C3 Fe2 Fe3 C4 -55.6(4) . . . . ? S1 Fe2 Fe3 C4 -124.3(3) . . . . ? S3 Fe2 Fe3 C4 82.1(3) . . . . ? S2 Fe2 Fe3 C4 22.3(3) . . . . ? S4 Fe2 Fe3 C4 -176.0(3) . . . . ? Fe1 Fe2 Fe3 C4 113.5(3) . . . . ? C3 Fe2 Fe3 C5 44.2(4) . . . . ? S1 Fe2 Fe3 C5 -24.5(3) . . . . ? S3 Fe2 Fe3 C5 -178.1(3) . . . . ? S2 Fe2 Fe3 C5 122.1(3) . . . . ? S4 Fe2 Fe3 C5 -76.2(3) . . . . ? Fe1 Fe2 Fe3 C5 -146.8(3) . . . . ? C3 Fe2 Fe3 P2 178.1(4) . . . . ? S1 Fe2 Fe3 P2 109.5(2) . . . . ? S3 Fe2 Fe3 P2 -44.14(18) . . . . ? S2 Fe2 Fe3 P2 -103.97(19) . . . . ? S4 Fe2 Fe3 P2 57.77(18) . . . . ? Fe1 Fe2 Fe3 P2 -12.8(3) . . . . ? C3 Fe2 Fe3 S3 -137.7(4) . . . . ? S1 Fe2 Fe3 S3 153.59(17) . . . . ? S2 Fe2 Fe3 S3 -59.83(12) . . . . ? S4 Fe2 Fe3 S3 101.91(11) . . . . ? Fe1 Fe2 Fe3 S3 31.37(15) . . . . ? C3 Fe2 Fe3 S4 120.4(4) . . . . ? S1 Fe2 Fe3 S4 51.68(15) . . . . ? S3 Fe2 Fe3 S4 -101.91(11) . . . . ? S2 Fe2 Fe3 S4 -161.74(12) . . . . ? Fe1 Fe2 Fe3 S4 -70.55(15) . . . . ? C1 Fe1 P1 C22 -99.8(4) . . . . ? C2 Fe1 P1 C22 166.0(4) . . . . ? S1 Fe1 P1 C22 75.0(3) . . . . ? S2 Fe1 P1 C22 -10.0(3) . . . . ? Fe2 Fe1 P1 C22 32.7(4) . . . . ? C1 Fe1 P1 C16 136.5(4) . . . . ? C2 Fe1 P1 C16 42.3(4) . . . . ? S1 Fe1 P1 C16 -48.7(3) . . . . ? S2 Fe1 P1 C16 -133.7(3) . . . . ? Fe2 Fe1 P1 C16 -91.0(3) . . . . ? C1 Fe1 P1 C10 20.3(4) . . . . ? C2 Fe1 P1 C10 -73.9(4) . . . . ? S1 Fe1 P1 C10 -164.9(3) . . . . ? S2 Fe1 P1 C10 110.1(3) . . . . ? Fe2 Fe1 P1 C10 152.8(3) . . . . ? C4 Fe3 P2 C28 -166.8(4) . . . . ? C5 Fe3 P2 C28 98.1(4) . . . . ? S3 Fe3 P2 C28 -74.5(3) . . . . ? S4 Fe3 P2 C28 8.0(3) . . . . ? Fe2 Fe3 P2 C28 -38.7(4) . . . . ? C4 Fe3 P2 C40 74.1(4) . . . . ? C5 Fe3 P2 C40 -21.0(4) . . . . ? S3 Fe3 P2 C40 166.5(3) . . . . ? S4 Fe3 P2 C40 -111.0(3) . . . . ? Fe2 Fe3 P2 C40 -157.8(3) . . . . ? C4 Fe3 P2 C34 -43.7(4) . . . . ? C5 Fe3 P2 C34 -138.8(4) . . . . ? S3 Fe3 P2 C34 48.7(3) . . . . ? S4 Fe3 P2 C34 131.2(3) . . . . ? Fe2 Fe3 P2 C34 84.4(3) . . . . ? C3 Fe2 S1 C6 47.8(4) . . . . ? S3 Fe2 S1 C6 -123.6(3) . . . . ? S2 Fe2 S1 C6 -45.4(3) . . . . ? S4 Fe2 S1 C6 150.8(3) . . . . ? Fe3 Fe2 S1 C6 109.5(3) . . . . ? Fe1 Fe2 S1 C6 -99.7(3) . . . . ? C3 Fe2 S1 Fe1 147.5(3) . . . . ? S3 Fe2 S1 Fe1 -23.9(2) . . . . ? S2 Fe2 S1 Fe1 54.33(8) . . . . ? S4 Fe2 S1 Fe1 -109.52(9) . . . . ? Fe3 Fe2 S1 Fe1 -150.76(13) . . . . ? C1 Fe1 S1 C6 105.8(8) . . . . ? C2 Fe1 S1 C6 -157.4(4) . . . . ? P1 Fe1 S1 C6 -59.8(3) . . . . ? S2 Fe1 S1 C6 45.0(3) . . . . ? Fe2 Fe1 S1 C6 99.2(3) . . . . ? C1 Fe1 S1 Fe2 6.7(8) . . . . ? C2 Fe1 S1 Fe2 103.4(3) . . . . ? P1 Fe1 S1 Fe2 -158.95(9) . . . . ? S2 Fe1 S1 Fe2 -54.15(8) . . . . ? C3 Fe2 S2 C7 -46.6(5) . . . . ? S1 Fe2 S2 C7 46.9(3) . . . . ? S3 Fe2 S2 C7 -160.1(3) . . . . ? S4 Fe2 S2 C7 137.1(4) . . . . ? Fe3 Fe2 S2 C7 -114.1(3) . . . . ? Fe1 Fe2 S2 C7 101.2(3) . . . . ? C3 Fe2 S2 Fe1 -147.7(3) . . . . ? S1 Fe2 S2 Fe1 -54.33(8) . . . . ? S3 Fe2 S2 Fe1 98.76(9) . . . . ? S4 Fe2 S2 Fe1 35.9(4) . . . . ? Fe3 Fe2 S2 Fe1 144.74(9) . . . . ? C1 Fe1 S2 C7 155.7(4) . . . . ? C2 Fe1 S2 C7 -108.2(7) . . . . ? S1 Fe1 S2 C7 -43.0(3) . . . . ? P1 Fe1 S2 C7 62.3(3) . . . . ? Fe2 Fe1 S2 C7 -96.6(3) . . . . ? C1 Fe1 S2 Fe2 -107.7(3) . . . . ? C2 Fe1 S2 Fe2 -11.6(7) . . . . ? S1 Fe1 S2 Fe2 53.65(8) . . . . ? P1 Fe1 S2 Fe2 158.92(8) . . . . ? C3 Fe2 S3 C8 141.7(4) . . . . ? S1 Fe2 S3 C8 -47.6(4) . . . . ? S2 Fe2 S3 C8 -123.2(3) . . . . ? S4 Fe2 S3 C8 42.5(3) . . . . ? Fe3 Fe2 S3 C8 98.0(3) . . . . ? Fe1 Fe2 S3 C8 -67.4(3) . . . . ? C3 Fe2 S3 Fe3 43.7(3) . . . . ? S1 Fe2 S3 Fe3 -145.7(2) . . . . ? S2 Fe2 S3 Fe3 138.84(9) . . . . ? S4 Fe2 S3 Fe3 -55.54(8) . . . . ? Fe1 Fe2 S3 Fe3 -165.45(7) . . . . ? C4 Fe3 S3 C8 153.0(4) . . . . ? C5 Fe3 S3 C8 -95.3(10) . . . . ? P2 Fe3 S3 C8 58.3(3) . . . . ? S4 Fe3 S3 C8 -46.1(3) . . . . ? Fe2 Fe3 S3 C8 -101.5(3) . . . . ? C4 Fe3 S3 Fe2 -105.5(3) . . . . ? C5 Fe3 S3 Fe2 6.1(10) . . . . ? P2 Fe3 S3 Fe2 159.79(9) . . . . ? S4 Fe3 S3 Fe2 55.36(9) . . . . ? C3 Fe2 S4 C9 -155.7(5) . . . . ? S1 Fe2 S4 C9 108.3(3) . . . . ? S3 Fe2 S4 C9 -43.8(3) . . . . ? S2 Fe2 S4 C9 20.6(5) . . . . ? Fe3 Fe2 S4 C9 -99.4(3) . . . . ? Fe1 Fe2 S4 C9 51.8(3) . . . . ? C3 Fe2 S4 Fe3 -56.3(3) . . . . ? S1 Fe2 S4 Fe3 -152.29(8) . . . . ? S3 Fe2 S4 Fe3 55.56(8) . . . . ? S2 Fe2 S4 Fe3 120.0(4) . . . . ? Fe1 Fe2 S4 Fe3 151.20(7) . . . . ? C4 Fe3 S4 C9 110.7(8) . . . . ? C5 Fe3 S4 C9 -147.6(4) . . . . ? P2 Fe3 S4 C9 -54.9(3) . . . . ? S3 Fe3 S4 C9 45.2(3) . . . . ? Fe2 Fe3 S4 C9 99.8(3) . . . . ? C4 Fe3 S4 Fe2 10.9(7) . . . . ? C5 Fe3 S4 Fe2 112.6(3) . . . . ? P2 Fe3 S4 Fe2 -154.75(8) . . . . ? S3 Fe3 S4 Fe2 -54.65(7) . . . . ? C2 Fe1 C1 O1 -7(23) . . . . ? S1 Fe1 C1 O1 88(23) . . . . ? P1 Fe1 C1 O1 -105(23) . . . . ? S2 Fe1 C1 O1 148(23) . . . . ? Fe2 Fe1 C1 O1 94(23) . . . . ? C1 Fe1 C2 O2 143(14) . . . . ? S1 Fe1 C2 O2 -16(14) . . . . ? P1 Fe1 C2 O2 -123(14) . . . . ? S2 Fe1 C2 O2 48(15) . . . . ? Fe2 Fe1 C2 O2 38(14) . . . . ? S1 Fe2 C3 O3 -29(4) . . . . ? S3 Fe2 C3 O3 147(4) . . . . ? S2 Fe2 C3 O3 53(4) . . . . ? S4 Fe2 C3 O3 -128(4) . . . . ? Fe3 Fe2 C3 O3 -176(5) . . . . ? Fe1 Fe2 C3 O3 12(5) . . . . ? C5 Fe3 C4 O4 -117(15) . . . . ? P2 Fe3 C4 O4 149(15) . . . . ? S3 Fe3 C4 O4 47(15) . . . . ? S4 Fe3 C4 O4 -17(15) . . . . ? Fe2 Fe3 C4 O4 -8(15) . . . . ? C4 Fe3 C5 O5 145(10) . . . . ? P2 Fe3 C5 O5 -121(10) . . . . ? S3 Fe3 C5 O5 33(10) . . . . ? S4 Fe3 C5 O5 -15(10) . . . . ? Fe2 Fe3 C5 O5 39(10) . . . . ? Fe2 S1 C6 C7 33.1(7) . . . . ? Fe1 S1 C6 C7 -38.5(7) . . . . ? S1 C6 C7 S2 4.4(9) . . . . ? Fe2 S2 C7 C6 -39.4(7) . . . . ? Fe1 S2 C7 C6 31.4(7) . . . . ? Fe2 S3 C8 C9 -32.3(7) . . . . ? Fe3 S3 C8 C9 38.8(7) . . . . ? S3 C8 C9 S4 -3.0(8) . . . . ? Fe2 S4 C9 C8 36.4(7) . . . . ? Fe3 S4 C9 C8 -34.0(7) . . . . ? C22 P1 C10 C15 -178.2(7) . . . . ? C16 P1 C10 C15 -70.1(7) . . . . ? Fe1 P1 C10 C15 55.7(8) . . . . ? C22 P1 C10 C11 -0.4(9) . . . . ? C16 P1 C10 C11 107.7(9) . . . . ? Fe1 P1 C10 C11 -126.4(8) . . . . ? C15 C10 C11 C12 0.4(16) . . . . ? P1 C10 C11 C12 -177.4(10) . . . . ? C10 C11 C12 C13 -2(2) . . . . ? C11 C12 C13 C14 2.0(19) . . . . ? C12 C13 C14 C15 -0.9(16) . . . . ? C11 C10 C15 C14 0.7(14) . . . . ? P1 C10 C15 C14 178.6(7) . . . . ? C13 C14 C15 C10 -0.4(14) . . . . ? C22 P1 C16 C17 -98.3(7) . . . . ? C10 P1 C16 C17 153.6(7) . . . . ? Fe1 P1 C16 C17 30.8(8) . . . . ? C22 P1 C16 C21 84.4(7) . . . . ? C10 P1 C16 C21 -23.7(8) . . . . ? Fe1 P1 C16 C21 -146.5(6) . . . . ? C21 C16 C17 C18 -0.4(12) . . . . ? P1 C16 C17 C18 -177.7(6) . . . . ? C16 C17 C18 C19 2.4(13) . . . . ? C17 C18 C19 C20 -3.2(14) . . . . ? C18 C19 C20 C21 2.1(14) . . . . ? C17 C16 C21 C20 -0.7(13) . . . . ? P1 C16 C21 C20 176.5(7) . . . . ? C19 C20 C21 C16 -0.1(13) . . . . ? C16 P1 C22 C27 -172.4(7) . . . . ? C10 P1 C22 C27 -67.2(8) . . . . ? Fe1 P1 C22 C27 57.3(8) . . . . ? C16 P1 C22 C23 12.2(8) . . . . ? C10 P1 C22 C23 117.4(8) . . . . ? Fe1 P1 C22 C23 -118.1(7) . . . . ? C27 C22 C23 C24 -0.4(14) . . . . ? P1 C22 C23 C24 175.1(8) . . . . ? C22 C23 C24 C25 -0.7(16) . . . . ? C23 C24 C25 C26 3.2(18) . . . . ? C24 C25 C26 C27 -4.5(17) . . . . ? C23 C22 C27 C26 -1.1(13) . . . . ? P1 C22 C27 C26 -176.7(7) . . . . ? C25 C26 C27 C22 3.5(15) . . . . ? C40 P2 C28 C33 -120.9(7) . . . . ? C34 P2 C28 C33 -16.1(8) . . . . ? Fe3 P2 C28 C33 114.1(7) . . . . ? C40 P2 C28 C29 61.5(7) . . . . ? C34 P2 C28 C29 166.3(7) . . . . ? Fe3 P2 C28 C29 -63.5(7) . . . . ? C33 C28 C29 C30 -2.4(12) . . . . ? P2 C28 C29 C30 175.3(7) . . . . ? C28 C29 C30 C31 1.9(13) . . . . ? C29 C30 C31 C32 -1.6(14) . . . . ? C30 C31 C32 C33 1.7(15) . . . . ? C31 C32 C33 C28 -2.3(15) . . . . ? C29 C28 C33 C32 2.6(13) . . . . ? P2 C28 C33 C32 -175.0(7) . . . . ? C28 P2 C34 C35 -70.0(8) . . . . ? C40 P2 C34 C35 36.7(8) . . . . ? Fe3 P2 C34 C35 161.4(6) . . . . ? C28 P2 C34 C39 111.5(7) . . . . ? C40 P2 C34 C39 -141.8(7) . . . . ? Fe3 P2 C34 C39 -17.1(8) . . . . ? C39 C34 C35 C36 -1.3(13) . . . . ? P2 C34 C35 C36 -179.9(7) . . . . ? C34 C35 C36 C37 0.4(14) . . . . ? C35 C36 C37 C38 -0.1(14) . . . . ? C36 C37 C38 C39 0.9(14) . . . . ? C37 C38 C39 C34 -1.9(13) . . . . ? C35 C34 C39 C38 2.1(12) . . . . ? P2 C34 C39 C38 -179.4(6) . . . . ? C28 P2 C40 C45 6.1(8) . . . . ? C34 P2 C40 C45 -101.1(8) . . . . ? Fe3 P2 C40 C45 131.7(7) . . . . ? C28 P2 C40 C41 -170.1(7) . . . . ? C34 P2 C40 C41 82.6(7) . . . . ? Fe3 P2 C40 C41 -44.5(7) . . . . ? C45 C40 C41 C42 3.4(12) . . . . ? P2 C40 C41 C42 179.9(7) . . . . ? C40 C41 C42 C43 -3.0(14) . . . . ? C41 C42 C43 C44 1.7(15) . . . . ? C42 C43 C44 C45 -0.8(15) . . . . ? C41 C40 C45 C44 -2.6(13) . . . . ? P2 C40 C45 C44 -178.8(7) . . . . ? C43 C44 C45 C40 1.3(14) . . . . ? C49 C46 C47 C50 85(5) . . . . ? C48 C46 C47 C50 28(3) . . . . ? C47 C46 C48 C49 126(3) . . . . ? C47 C46 C49 C48 -92(4) . . . . ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.051 _refine_diff_density_min -0.631 _refine_diff_density_rms 0.153 # Attachment 'STR0734.CIF' data_str0734 _database_code_depnum_ccdc_archive 'CCDC 827276' #TrackingRef 'STR0734.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H23 Fe3 O6 P S4' _chemical_formula_weight 782.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P1bar loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.799(5) _cell_length_b 11.268(6) _cell_length_c 16.543(9) _cell_angle_alpha 90.571(7) _cell_angle_beta 90.498(14) _cell_angle_gamma 109.469(8) _cell_volume 1546.2(14) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 1.751 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6588 _exptl_absorpt_correction_T_max 0.9493 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12859 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_sigmaI/netI 0.0947 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 28.50 _reflns_number_total 6918 _reflns_number_gt 5013 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+23.3869P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6918 _refine_ls_number_parameters 379 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1181 _refine_ls_R_factor_gt 0.0943 _refine_ls_wR_factor_ref 0.2787 _refine_ls_wR_factor_gt 0.2600 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.96236(15) 0.75489(12) 0.27600(7) 0.0210(3) Uani 1 1 d . . . Fe2 Fe 1.02441(15) 0.75027(12) 0.42629(7) 0.0210(3) Uani 1 1 d . . . Fe3 Fe 0.93980(15) 0.73262(13) 0.57610(8) 0.0254(3) Uani 1 1 d . . . P1 P 0.7852(3) 0.7072(2) 0.17239(14) 0.0234(5) Uani 1 1 d . . . S1 S 0.8304(3) 0.8181(2) 0.37425(13) 0.0247(5) Uani 1 1 d . . . S2 S 0.8856(3) 0.5792(2) 0.35165(14) 0.0249(5) Uani 1 1 d . . . S3 S 1.1034(3) 0.9050(2) 0.51675(14) 0.0265(5) Uani 1 1 d . . . S4 S 1.1145(3) 0.6519(2) 0.51945(13) 0.0252(5) Uani 1 1 d . . . O1 O 1.1288(11) 1.0174(7) 0.2324(5) 0.051(2) Uani 1 1 d . . . O2 O 1.1775(9) 0.6511(8) 0.1886(5) 0.046(2) Uani 1 1 d . . . O3 O 1.3416(9) 0.8435(8) 0.3554(5) 0.046(2) Uani 1 1 d . . . O4 O 0.6838(9) 0.8454(8) 0.5909(5) 0.048(2) Uani 1 1 d . . . O5 O 0.7057(10) 0.4828(8) 0.6058(6) 0.053(2) Uani 1 1 d . . . O6 O 1.0825(12) 0.7830(11) 0.7384(5) 0.066(3) Uani 1 1 d . . . C1 C 1.0612(12) 0.9142(10) 0.2481(6) 0.033(2) Uani 1 1 d . . . C2 C 1.0952(11) 0.6934(9) 0.2214(5) 0.0264(19) Uani 1 1 d . . . C3 C 1.2091(13) 0.8051(10) 0.3751(6) 0.033(2) Uani 1 1 d . . . C4 C 0.7839(11) 0.8025(10) 0.5833(6) 0.029(2) Uani 1 1 d . . . C5 C 0.7970(14) 0.5782(12) 0.5936(8) 0.045(3) Uani 1 1 d . . . C6 C 1.0224(13) 0.7631(12) 0.6756(7) 0.043(3) Uani 1 1 d . . . C7 C 0.6460(11) 0.6819(9) 0.3840(6) 0.0271(19) Uani 1 1 d . . . H7A H 0.5953 0.6878 0.4364 0.032 Uiso 1 1 calc R . . H7B H 0.5690 0.6838 0.3404 0.032 Uiso 1 1 calc R . . C8 C 0.6787(11) 0.5582(9) 0.3792(6) 0.029(2) Uani 1 1 d . . . H8A H 0.6046 0.5024 0.3387 0.035 Uiso 1 1 calc R . . H8B H 0.6562 0.5165 0.4323 0.035 Uiso 1 1 calc R . . C9 C 1.3020(13) 0.9020(11) 0.5491(7) 0.039(2) Uani 1 1 d . . . H9A H 1.3852 0.9536 0.5121 0.047 Uiso 1 1 calc R . . H9B H 1.3273 0.9391 0.6042 0.047 Uiso 1 1 calc R . . C10 C 1.3055(11) 0.7679(10) 0.5492(6) 0.031(2) Uani 1 1 d . . . H10A H 1.3352 0.7483 0.6041 0.037 Uiso 1 1 calc R . . H10B H 1.3898 0.7619 0.5117 0.037 Uiso 1 1 calc R . . C11 C 0.8862(12) 0.7166(10) 0.0744(5) 0.029(2) Uani 1 1 d . . . C12 C 0.9900(13) 0.8332(12) 0.0517(7) 0.040(3) Uani 1 1 d . . . H12A H 1.0036 0.9043 0.0860 0.048 Uiso 1 1 calc R . . C13 C 1.0745(16) 0.8483(17) -0.0200(8) 0.061(4) Uani 1 1 d . . . H13A H 1.1446 0.9289 -0.0351 0.074 Uiso 1 1 calc R . . C14 C 1.0556(18) 0.7458(18) -0.0684(7) 0.067(5) Uani 1 1 d . . . H14A H 1.1154 0.7550 -0.1168 0.080 Uiso 1 1 calc R . . C15 C 0.953(2) 0.6311(17) -0.0485(7) 0.063(4) Uani 1 1 d . . . H15A H 0.9401 0.5607 -0.0833 0.076 Uiso 1 1 calc R . . C16 C 0.8671(16) 0.6160(13) 0.0221(6) 0.046(3) Uani 1 1 d . . . H16A H 0.7938 0.5355 0.0351 0.055 Uiso 1 1 calc R . . C17 C 0.6568(12) 0.8028(10) 0.1519(6) 0.032(2) Uani 1 1 d . . . C18 C 0.6422(13) 0.8918(9) 0.2064(6) 0.034(2) Uani 1 1 d . . . H18A H 0.7010 0.9070 0.2561 0.041 Uiso 1 1 calc R . . C19 C 0.5397(13) 0.9589(10) 0.1874(7) 0.037(2) Uani 1 1 d . . . H19A H 0.5278 1.0193 0.2251 0.044 Uiso 1 1 calc R . . C20 C 0.4560(14) 0.9401(11) 0.1160(7) 0.043(3) Uani 1 1 d . . . H20A H 0.3853 0.9859 0.1048 0.051 Uiso 1 1 calc R . . C21 C 0.4742(14) 0.8554(13) 0.0609(8) 0.050(3) Uani 1 1 d . . . H21A H 0.4189 0.8450 0.0103 0.060 Uiso 1 1 calc R . . C22 C 0.5721(13) 0.7841(11) 0.0772(7) 0.038(2) Uani 1 1 d . . . H22A H 0.5820 0.7238 0.0389 0.045 Uiso 1 1 calc R . . C23 C 0.6428(12) 0.5460(9) 0.1753(6) 0.029(2) Uani 1 1 d . . . C24 C 0.4776(12) 0.5208(11) 0.1821(7) 0.038(2) Uani 1 1 d . . . H24A H 0.4350 0.5877 0.1786 0.045 Uiso 1 1 calc R . . C25 C 0.3736(15) 0.3982(12) 0.1939(8) 0.048(3) Uani 1 1 d . . . H25A H 0.2613 0.3825 0.1996 0.058 Uiso 1 1 calc R . . C26 C 0.4326(14) 0.3013(12) 0.1973(9) 0.051(3) Uani 1 1 d . . . H26A H 0.3614 0.2182 0.2057 0.061 Uiso 1 1 calc R . . C27 C 0.5994(16) 0.3236(11) 0.1884(8) 0.048(3) Uani 1 1 d . . . H27A H 0.6407 0.2557 0.1877 0.058 Uiso 1 1 calc R . . C28 C 0.7001(13) 0.4448(10) 0.1807(7) 0.036(2) Uani 1 1 d . . . H28A H 0.8130 0.4608 0.1790 0.043 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0218(6) 0.0277(7) 0.0169(6) 0.0010(5) 0.0005(5) 0.0127(5) Fe2 0.0193(6) 0.0294(7) 0.0168(6) -0.0007(5) -0.0007(4) 0.0117(5) Fe3 0.0225(7) 0.0376(8) 0.0194(6) 0.0001(5) 0.0010(5) 0.0144(6) P1 0.0231(11) 0.0298(12) 0.0213(11) -0.0005(9) -0.0002(9) 0.0139(9) S1 0.0238(11) 0.0319(12) 0.0224(11) -0.0032(8) -0.0015(8) 0.0147(9) S2 0.0271(11) 0.0268(11) 0.0236(11) 0.0014(8) -0.0013(9) 0.0129(9) S3 0.0223(11) 0.0314(12) 0.0262(11) -0.0028(9) -0.0015(8) 0.0097(9) S4 0.0250(11) 0.0336(12) 0.0224(11) 0.0024(9) -0.0006(8) 0.0170(9) O1 0.057(5) 0.035(4) 0.050(5) 0.011(4) 0.011(4) -0.001(4) O2 0.038(4) 0.067(5) 0.047(5) -0.011(4) 0.000(4) 0.038(4) O3 0.025(4) 0.069(6) 0.041(4) 0.007(4) 0.006(3) 0.012(4) O4 0.034(4) 0.065(5) 0.053(5) -0.002(4) 0.010(4) 0.027(4) O5 0.042(5) 0.050(5) 0.059(6) 0.006(4) 0.026(4) 0.006(4) O6 0.067(6) 0.129(9) 0.019(4) -0.008(5) -0.009(4) 0.055(6) C1 0.029(5) 0.036(6) 0.037(5) 0.001(4) -0.005(4) 0.015(4) C2 0.031(5) 0.034(5) 0.020(4) -0.004(4) 0.004(4) 0.019(4) C3 0.043(6) 0.036(5) 0.025(5) 0.008(4) 0.005(4) 0.017(5) C4 0.019(4) 0.044(6) 0.024(5) 0.009(4) 0.001(3) 0.010(4) C5 0.031(6) 0.052(7) 0.055(7) -0.002(6) 0.004(5) 0.019(5) C6 0.029(5) 0.067(8) 0.034(6) -0.002(5) -0.002(4) 0.016(5) C7 0.024(4) 0.036(5) 0.027(5) 0.005(4) 0.001(4) 0.017(4) C8 0.023(4) 0.031(5) 0.028(5) 0.002(4) -0.002(4) 0.003(4) C9 0.031(5) 0.047(6) 0.039(6) -0.006(5) -0.010(4) 0.014(5) C10 0.025(5) 0.047(6) 0.021(4) -0.010(4) -0.001(4) 0.014(4) C11 0.033(5) 0.049(6) 0.019(4) -0.001(4) 0.002(4) 0.032(5) C12 0.033(6) 0.056(7) 0.032(6) 0.000(5) 0.011(4) 0.016(5) C13 0.041(7) 0.106(12) 0.042(7) 0.023(8) 0.013(6) 0.029(7) C14 0.068(9) 0.131(15) 0.021(6) 0.025(8) 0.013(6) 0.058(10) C15 0.088(11) 0.098(12) 0.024(6) -0.010(7) 0.000(6) 0.058(10) C16 0.060(8) 0.065(8) 0.023(5) -0.006(5) -0.003(5) 0.033(6) C17 0.025(5) 0.038(5) 0.034(5) 0.002(4) -0.002(4) 0.014(4) C18 0.043(6) 0.035(5) 0.033(5) 0.006(4) 0.006(4) 0.025(5) C19 0.042(6) 0.044(6) 0.036(6) 0.013(5) 0.004(5) 0.029(5) C20 0.042(6) 0.049(7) 0.050(7) 0.010(5) 0.007(5) 0.033(5) C21 0.038(6) 0.065(8) 0.055(8) 0.016(6) -0.004(5) 0.027(6) C22 0.037(6) 0.047(6) 0.038(6) 0.009(5) -0.002(5) 0.026(5) C23 0.032(5) 0.035(5) 0.021(4) 0.000(4) -0.001(4) 0.012(4) C24 0.025(5) 0.052(6) 0.037(6) 0.002(5) 0.003(4) 0.014(5) C25 0.036(6) 0.056(7) 0.055(8) 0.001(6) -0.005(5) 0.017(6) C26 0.033(6) 0.039(6) 0.074(9) 0.010(6) -0.001(6) 0.002(5) C27 0.057(8) 0.033(6) 0.052(7) -0.004(5) 0.006(6) 0.013(5) C28 0.030(5) 0.034(5) 0.040(6) -0.011(4) 0.000(4) 0.008(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C1 1.782(11) . ? Fe1 C2 1.791(8) . ? Fe1 P1 2.244(3) . ? Fe1 S1 2.249(3) . ? Fe1 S2 2.261(3) . ? Fe1 Fe2 2.546(2) . ? Fe2 C3 1.762(11) . ? Fe2 S4 2.198(3) . ? Fe2 S3 2.210(3) . ? Fe2 S2 2.256(3) . ? Fe2 S1 2.258(3) . ? Fe2 Fe3 2.584(2) . ? Fe3 C6 1.776(12) . ? Fe3 C4 1.799(10) . ? Fe3 C5 1.802(13) . ? Fe3 S3 2.238(3) . ? Fe3 S4 2.238(3) . ? P1 C23 1.832(10) . ? P1 C17 1.834(10) . ? P1 C11 1.842(9) . ? S1 C7 1.834(10) . ? S2 C8 1.819(10) . ? S3 C9 1.834(11) . ? S4 C10 1.812(10) . ? O1 C1 1.149(13) . ? O2 C2 1.130(11) . ? O3 C3 1.151(13) . ? O4 C4 1.145(12) . ? O5 C5 1.128(14) . ? O6 C6 1.147(14) . ? C7 C8 1.516(13) . ? C9 C10 1.522(15) . ? C11 C16 1.383(15) . ? C11 C12 1.384(16) . ? C12 C13 1.388(16) . ? C13 C14 1.36(2) . ? C14 C15 1.35(2) . ? C15 C16 1.377(18) . ? C17 C18 1.381(14) . ? C17 C22 1.415(15) . ? C18 C19 1.392(13) . ? C19 C20 1.363(16) . ? C20 C21 1.363(18) . ? C21 C22 1.386(14) . ? C23 C24 1.391(14) . ? C23 C28 1.395(14) . ? C24 C25 1.396(17) . ? C25 C26 1.357(17) . ? C26 C27 1.414(17) . ? C27 C28 1.366(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Fe1 C2 95.1(5) . . ? C1 Fe1 P1 95.9(3) . . ? C2 Fe1 P1 90.9(3) . . ? C1 Fe1 S1 90.5(4) . . ? C2 Fe1 S1 164.0(3) . . ? P1 Fe1 S1 103.41(10) . . ? C1 Fe1 S2 159.9(3) . . ? C2 Fe1 S2 89.4(3) . . ? P1 Fe1 S2 103.66(10) . . ? S1 Fe1 S2 80.40(10) . . ? C1 Fe1 Fe2 104.5(3) . . ? C2 Fe1 Fe2 108.3(3) . . ? P1 Fe1 Fe2 150.27(9) . . ? S1 Fe1 Fe2 55.77(7) . . ? S2 Fe1 Fe2 55.59(7) . . ? C3 Fe2 S4 94.4(3) . . ? C3 Fe2 S3 92.3(4) . . ? S4 Fe2 S3 81.83(10) . . ? C3 Fe2 S2 102.1(4) . . ? S4 Fe2 S2 97.35(10) . . ? S3 Fe2 S2 165.54(10) . . ? C3 Fe2 S1 114.1(3) . . ? S4 Fe2 S1 151.29(10) . . ? S3 Fe2 S1 93.42(10) . . ? S2 Fe2 S1 80.33(9) . . ? C3 Fe2 Fe1 72.1(3) . . ? S4 Fe2 Fe1 144.25(9) . . ? S3 Fe2 Fe1 130.31(9) . . ? S2 Fe2 Fe1 55.80(7) . . ? S1 Fe2 Fe1 55.45(7) . . ? C3 Fe2 Fe3 135.1(3) . . ? S4 Fe2 Fe3 55.10(7) . . ? S3 Fe2 Fe3 54.98(8) . . ? S2 Fe2 Fe3 112.85(9) . . ? S1 Fe2 Fe3 99.15(8) . . ? Fe1 Fe2 Fe3 151.83(7) . . ? C6 Fe3 C4 100.1(5) . . ? C6 Fe3 C5 97.7(6) . . ? C4 Fe3 C5 91.3(5) . . ? C6 Fe3 S3 98.4(4) . . ? C4 Fe3 S3 90.9(3) . . ? C5 Fe3 S3 163.2(4) . . ? C6 Fe3 S4 100.0(4) . . ? C4 Fe3 S4 159.1(3) . . ? C5 Fe3 S4 91.9(4) . . ? S3 Fe3 S4 80.34(10) . . ? C6 Fe3 Fe2 141.5(4) . . ? C4 Fe3 Fe2 105.9(3) . . ? C5 Fe3 Fe2 109.5(4) . . ? S3 Fe3 Fe2 53.98(7) . . ? S4 Fe3 Fe2 53.65(7) . . ? C23 P1 C17 103.8(5) . . ? C23 P1 C11 104.6(5) . . ? C17 P1 C11 100.5(4) . . ? C23 P1 Fe1 113.4(3) . . ? C17 P1 Fe1 120.9(3) . . ? C11 P1 Fe1 111.8(3) . . ? C7 S1 Fe1 102.5(3) . . ? C7 S1 Fe2 103.6(3) . . ? Fe1 S1 Fe2 68.79(8) . . ? C8 S2 Fe2 101.8(3) . . ? C8 S2 Fe1 104.8(3) . . ? Fe2 S2 Fe1 68.61(9) . . ? C9 S3 Fe2 103.0(4) . . ? C9 S3 Fe3 101.3(4) . . ? Fe2 S3 Fe3 71.05(9) . . ? C10 S4 Fe2 102.7(4) . . ? C10 S4 Fe3 101.3(3) . . ? Fe2 S4 Fe3 71.26(8) . . ? O1 C1 Fe1 177.6(10) . . ? O2 C2 Fe1 177.6(9) . . ? O3 C3 Fe2 167.7(9) . . ? O4 C4 Fe3 177.4(9) . . ? O5 C5 Fe3 178.3(11) . . ? O6 C6 Fe3 176.8(10) . . ? C8 C7 S1 112.2(6) . . ? C7 C8 S2 112.4(6) . . ? C10 C9 S3 110.8(7) . . ? C9 C10 S4 113.1(7) . . ? C16 C11 C12 117.6(10) . . ? C16 C11 P1 125.0(9) . . ? C12 C11 P1 117.5(7) . . ? C11 C12 C13 121.3(12) . . ? C14 C13 C12 119.0(14) . . ? C15 C14 C13 121.0(12) . . ? C14 C15 C16 120.2(13) . . ? C15 C16 C11 120.9(13) . . ? C18 C17 C22 119.8(9) . . ? C18 C17 P1 122.1(8) . . ? C22 C17 P1 118.1(8) . . ? C17 C18 C19 118.9(10) . . ? C20 C19 C18 121.6(10) . . ? C19 C20 C21 119.7(10) . . ? C20 C21 C22 121.2(12) . . ? C21 C22 C17 118.8(11) . . ? C24 C23 C28 117.7(10) . . ? C24 C23 P1 122.0(8) . . ? C28 C23 P1 119.9(8) . . ? C23 C24 C25 120.8(11) . . ? C26 C25 C24 120.2(11) . . ? C25 C26 C27 120.3(11) . . ? C28 C27 C26 118.6(11) . . ? C27 C28 C23 122.3(10) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Fe1 Fe2 C3 -57.6(5) . . . . ? C2 Fe1 Fe2 C3 42.9(5) . . . . ? P1 Fe1 Fe2 C3 170.6(4) . . . . ? S1 Fe1 Fe2 C3 -138.1(4) . . . . ? S2 Fe1 Fe2 C3 119.1(4) . . . . ? C1 Fe1 Fe2 S4 -129.5(4) . . . . ? C2 Fe1 Fe2 S4 -29.0(4) . . . . ? P1 Fe1 Fe2 S4 98.7(2) . . . . ? S1 Fe1 Fe2 S4 150.01(17) . . . . ? S2 Fe1 Fe2 S4 47.22(16) . . . . ? C1 Fe1 Fe2 S3 19.8(4) . . . . ? C2 Fe1 Fe2 S3 120.3(3) . . . . ? P1 Fe1 Fe2 S3 -111.97(19) . . . . ? S1 Fe1 Fe2 S3 -60.70(13) . . . . ? S2 Fe1 Fe2 S3 -163.50(13) . . . . ? C1 Fe1 Fe2 S2 -176.7(3) . . . . ? C2 Fe1 Fe2 S2 -76.2(3) . . . . ? P1 Fe1 Fe2 S2 51.53(18) . . . . ? S1 Fe1 Fe2 S2 102.80(11) . . . . ? C1 Fe1 Fe2 S1 80.5(3) . . . . ? C2 Fe1 Fe2 S1 -179.0(3) . . . . ? P1 Fe1 Fe2 S1 -51.27(18) . . . . ? S2 Fe1 Fe2 S1 -102.80(11) . . . . ? C1 Fe1 Fe2 Fe3 109.2(4) . . . . ? C2 Fe1 Fe2 Fe3 -150.3(4) . . . . ? P1 Fe1 Fe2 Fe3 -22.6(3) . . . . ? S1 Fe1 Fe2 Fe3 28.72(15) . . . . ? S2 Fe1 Fe2 Fe3 -74.08(16) . . . . ? C3 Fe2 Fe3 C6 -0.7(8) . . . . ? S4 Fe2 Fe3 C6 54.7(7) . . . . ? S3 Fe2 Fe3 C6 -51.4(7) . . . . ? S2 Fe2 Fe3 C6 137.5(7) . . . . ? S1 Fe2 Fe3 C6 -139.2(7) . . . . ? Fe1 Fe2 Fe3 C6 -162.8(7) . . . . ? C3 Fe2 Fe3 C4 129.8(6) . . . . ? S4 Fe2 Fe3 C4 -174.7(4) . . . . ? S3 Fe2 Fe3 C4 79.2(4) . . . . ? S2 Fe2 Fe3 C4 -91.9(4) . . . . ? S1 Fe2 Fe3 C4 -8.6(4) . . . . ? Fe1 Fe2 Fe3 C4 -32.2(4) . . . . ? C3 Fe2 Fe3 C5 -132.9(6) . . . . ? S4 Fe2 Fe3 C5 -77.5(4) . . . . ? S3 Fe2 Fe3 C5 176.4(4) . . . . ? S2 Fe2 Fe3 C5 5.3(4) . . . . ? S1 Fe2 Fe3 C5 88.6(4) . . . . ? Fe1 Fe2 Fe3 C5 65.0(4) . . . . ? C3 Fe2 Fe3 S3 50.7(5) . . . . ? S4 Fe2 Fe3 S3 106.11(12) . . . . ? S2 Fe2 Fe3 S3 -171.05(11) . . . . ? S1 Fe2 Fe3 S3 -87.76(11) . . . . ? Fe1 Fe2 Fe3 S3 -111.39(16) . . . . ? C3 Fe2 Fe3 S4 -55.4(5) . . . . ? S3 Fe2 Fe3 S4 -106.11(12) . . . . ? S2 Fe2 Fe3 S4 82.84(12) . . . . ? S1 Fe2 Fe3 S4 166.13(11) . . . . ? Fe1 Fe2 Fe3 S4 142.50(17) . . . . ? C1 Fe1 P1 C23 -177.8(5) . . . . ? C2 Fe1 P1 C23 86.9(5) . . . . ? S1 Fe1 P1 C23 -85.9(4) . . . . ? S2 Fe1 P1 C23 -2.7(4) . . . . ? Fe2 Fe1 P1 C23 -44.4(4) . . . . ? C1 Fe1 P1 C17 -53.7(5) . . . . ? C2 Fe1 P1 C17 -148.9(5) . . . . ? S1 Fe1 P1 C17 38.3(4) . . . . ? S2 Fe1 P1 C17 121.5(4) . . . . ? Fe2 Fe1 P1 C17 79.8(4) . . . . ? C1 Fe1 P1 C11 64.2(5) . . . . ? C2 Fe1 P1 C11 -31.0(5) . . . . ? S1 Fe1 P1 C11 156.2(4) . . . . ? S2 Fe1 P1 C11 -120.7(4) . . . . ? Fe2 Fe1 P1 C11 -162.3(4) . . . . ? C1 Fe1 S1 C7 152.8(4) . . . . ? C2 Fe1 S1 C7 -96.5(12) . . . . ? P1 Fe1 S1 C7 56.6(3) . . . . ? S2 Fe1 S1 C7 -45.3(3) . . . . ? Fe2 Fe1 S1 C7 -100.0(3) . . . . ? C1 Fe1 S1 Fe2 -107.3(3) . . . . ? C2 Fe1 S1 Fe2 3.5(12) . . . . ? P1 Fe1 S1 Fe2 156.56(9) . . . . ? S2 Fe1 S1 Fe2 54.68(8) . . . . ? C3 Fe2 S1 C7 142.5(5) . . . . ? S4 Fe2 S1 C7 -44.2(4) . . . . ? S3 Fe2 S1 C7 -123.4(3) . . . . ? S2 Fe2 S1 C7 43.5(3) . . . . ? Fe1 Fe2 S1 C7 98.4(3) . . . . ? Fe3 Fe2 S1 C7 -68.4(3) . . . . ? C3 Fe2 S1 Fe1 44.1(4) . . . . ? S4 Fe2 S1 Fe1 -142.6(2) . . . . ? S3 Fe2 S1 Fe1 138.23(9) . . . . ? S2 Fe2 S1 Fe1 -54.90(8) . . . . ? Fe3 Fe2 S1 Fe1 -166.71(7) . . . . ? C3 Fe2 S2 C8 -159.6(5) . . . . ? S4 Fe2 S2 C8 104.2(3) . . . . ? S3 Fe2 S2 C8 18.4(6) . . . . ? S1 Fe2 S2 C8 -46.8(3) . . . . ? Fe1 Fe2 S2 C8 -101.4(3) . . . . ? Fe3 Fe2 S2 C8 49.1(3) . . . . ? C3 Fe2 S2 Fe1 -58.2(3) . . . . ? S4 Fe2 S2 Fe1 -154.39(9) . . . . ? S3 Fe2 S2 Fe1 119.8(4) . . . . ? S1 Fe2 S2 Fe1 54.56(8) . . . . ? Fe3 Fe2 S2 Fe1 150.48(7) . . . . ? C1 Fe1 S2 C8 106.5(10) . . . . ? C2 Fe1 S2 C8 -150.1(5) . . . . ? P1 Fe1 S2 C8 -59.3(3) . . . . ? S1 Fe1 S2 C8 42.3(3) . . . . ? Fe2 Fe1 S2 C8 97.2(3) . . . . ? C1 Fe1 S2 Fe2 9.3(10) . . . . ? C2 Fe1 S2 Fe2 112.8(3) . . . . ? P1 Fe1 S2 Fe2 -156.45(9) . . . . ? S1 Fe1 S2 Fe2 -54.85(8) . . . . ? C3 Fe2 S3 C9 -49.2(5) . . . . ? S4 Fe2 S3 C9 44.9(4) . . . . ? S2 Fe2 S3 C9 132.7(5) . . . . ? S1 Fe2 S3 C9 -163.5(4) . . . . ? Fe1 Fe2 S3 C9 -117.5(4) . . . . ? Fe3 Fe2 S3 C9 97.7(4) . . . . ? C3 Fe2 S3 Fe3 -146.9(3) . . . . ? S4 Fe2 S3 Fe3 -52.75(9) . . . . ? S2 Fe2 S3 Fe3 35.0(4) . . . . ? S1 Fe2 S3 Fe3 98.78(9) . . . . ? Fe1 Fe2 S3 Fe3 144.79(9) . . . . ? C6 Fe3 S3 C9 50.5(5) . . . . ? C4 Fe3 S3 C9 150.8(5) . . . . ? C5 Fe3 S3 C9 -111.9(13) . . . . ? S4 Fe3 S3 C9 -48.3(4) . . . . ? Fe2 Fe3 S3 C9 -100.1(4) . . . . ? C6 Fe3 S3 Fe2 150.5(4) . . . . ? C4 Fe3 S3 Fe2 -109.2(3) . . . . ? C5 Fe3 S3 Fe2 -11.9(13) . . . . ? S4 Fe3 S3 Fe2 51.71(8) . . . . ? C3 Fe2 S4 C10 46.6(5) . . . . ? S3 Fe2 S4 C10 -45.2(3) . . . . ? S2 Fe2 S4 C10 149.4(3) . . . . ? S1 Fe2 S4 C10 -127.3(4) . . . . ? Fe1 Fe2 S4 C10 111.7(3) . . . . ? Fe3 Fe2 S4 C10 -97.8(3) . . . . ? C3 Fe2 S4 Fe3 144.4(4) . . . . ? S3 Fe2 S4 Fe3 52.64(9) . . . . ? S2 Fe2 S4 Fe3 -112.79(9) . . . . ? S1 Fe2 S4 Fe3 -29.5(2) . . . . ? Fe1 Fe2 S4 Fe3 -150.53(13) . . . . ? C6 Fe3 S4 C10 -49.2(5) . . . . ? C4 Fe3 S4 C10 114.0(10) . . . . ? C5 Fe3 S4 C10 -147.3(5) . . . . ? S3 Fe3 S4 C10 47.7(4) . . . . ? Fe2 Fe3 S4 C10 99.7(4) . . . . ? C6 Fe3 S4 Fe2 -148.9(4) . . . . ? C4 Fe3 S4 Fe2 14.3(9) . . . . ? C5 Fe3 S4 Fe2 112.9(4) . . . . ? S3 Fe3 S4 Fe2 -52.02(8) . . . . ? C2 Fe1 C1 O1 -84(25) . . . . ? P1 Fe1 C1 O1 -176(100) . . . . ? S1 Fe1 C1 O1 81(25) . . . . ? S2 Fe1 C1 O1 18(25) . . . . ? Fe2 Fe1 C1 O1 26(25) . . . . ? C1 Fe1 C2 O2 158(22) . . . . ? P1 Fe1 C2 O2 -106(22) . . . . ? S1 Fe1 C2 O2 48(23) . . . . ? S2 Fe1 C2 O2 -2(22) . . . . ? Fe2 Fe1 C2 O2 51(22) . . . . ? S4 Fe2 C3 O3 -38(5) . . . . ? S3 Fe2 C3 O3 44(5) . . . . ? S2 Fe2 C3 O3 -136(4) . . . . ? S1 Fe2 C3 O3 139(4) . . . . ? Fe1 Fe2 C3 O3 176(5) . . . . ? Fe3 Fe2 C3 O3 5(5) . . . . ? C6 Fe3 C4 O4 -35(21) . . . . ? C5 Fe3 C4 O4 63(21) . . . . ? S3 Fe3 C4 O4 -134(21) . . . . ? S4 Fe3 C4 O4 161(21) . . . . ? Fe2 Fe3 C4 O4 173(21) . . . . ? C6 Fe3 C5 O5 62(44) . . . . ? C4 Fe3 C5 O5 -38(44) . . . . ? S3 Fe3 C5 O5 -135(43) . . . . ? S4 Fe3 C5 O5 163(44) . . . . ? Fe2 Fe3 C5 O5 -145(44) . . . . ? C4 Fe3 C6 O6 -151(23) . . . . ? C5 Fe3 C6 O6 117(23) . . . . ? S3 Fe3 C6 O6 -58(23) . . . . ? S4 Fe3 C6 O6 23(23) . . . . ? Fe2 Fe3 C6 O6 -18(24) . . . . ? Fe1 S1 C7 C8 41.0(7) . . . . ? Fe2 S1 C7 C8 -29.8(7) . . . . ? S1 C7 C8 S2 -7.8(9) . . . . ? Fe2 S2 C8 C7 42.0(7) . . . . ? Fe1 S2 C8 C7 -28.7(7) . . . . ? Fe2 S3 C9 C10 -34.4(8) . . . . ? Fe3 S3 C9 C10 38.6(8) . . . . ? S3 C9 C10 S4 -1.0(10) . . . . ? Fe2 S4 C10 C9 36.1(8) . . . . ? Fe3 S4 C10 C9 -37.0(8) . . . . ? C23 P1 C11 C16 -7.0(10) . . . . ? C17 P1 C11 C16 -114.4(9) . . . . ? Fe1 P1 C11 C16 116.0(9) . . . . ? C23 P1 C11 C12 173.5(8) . . . . ? C17 P1 C11 C12 66.1(9) . . . . ? Fe1 P1 C11 C12 -63.4(8) . . . . ? C16 C11 C12 C13 -1.3(16) . . . . ? P1 C11 C12 C13 178.2(9) . . . . ? C11 C12 C13 C14 -0.6(19) . . . . ? C12 C13 C14 C15 2(2) . . . . ? C13 C14 C15 C16 -1(2) . . . . ? C14 C15 C16 C11 -1(2) . . . . ? C12 C11 C16 C15 2.2(17) . . . . ? P1 C11 C16 C15 -177.2(10) . . . . ? C23 P1 C17 C18 116.5(9) . . . . ? C11 P1 C17 C18 -135.5(9) . . . . ? Fe1 P1 C17 C18 -12.1(10) . . . . ? C23 P1 C17 C22 -64.0(9) . . . . ? C11 P1 C17 C22 44.0(9) . . . . ? Fe1 P1 C17 C22 167.4(7) . . . . ? C22 C17 C18 C19 1.9(16) . . . . ? P1 C17 C18 C19 -178.6(8) . . . . ? C17 C18 C19 C20 -1.0(17) . . . . ? C18 C19 C20 C21 -1.1(18) . . . . ? C19 C20 C21 C22 2.4(19) . . . . ? C20 C21 C22 C17 -1.5(18) . . . . ? C18 C17 C22 C21 -0.7(16) . . . . ? P1 C17 C22 C21 179.8(9) . . . . ? C17 P1 C23 C24 -15.1(10) . . . . ? C11 P1 C23 C24 -120.0(9) . . . . ? Fe1 P1 C23 C24 118.0(8) . . . . ? C17 P1 C23 C28 172.7(8) . . . . ? C11 P1 C23 C28 67.8(9) . . . . ? Fe1 P1 C23 C28 -54.2(9) . . . . ? C28 C23 C24 C25 0.1(16) . . . . ? P1 C23 C24 C25 -172.3(9) . . . . ? C23 C24 C25 C26 -1.4(19) . . . . ? C24 C25 C26 C27 0(2) . . . . ? C25 C26 C27 C28 3(2) . . . . ? C26 C27 C28 C23 -4.9(18) . . . . ? C24 C23 C28 C27 3.1(16) . . . . ? P1 C23 C28 C27 175.7(9) . . . . ? _diffrn_measured_fraction_theta_max 0.884 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.960 _refine_diff_density_max 1.045 _refine_diff_density_min -1.726 _refine_diff_density_rms 0.227